4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C48H56Cl2N10O3 — CID 157409115

IUPAC4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN5O2.C23H26ClN5O/c1-18-17-27-25(29-24(18)30(2)20-8-11-22(26)23(16-20)32-3)28-19-6-9-21(10-7-19)33-15-14-31-12-4-5-13-31;1-17-16-25-23(28-22(17)26-19-6-4-18(24)5-7-19)27-20-8-10-21(11-9-20)30-15-14-29-12-2-3-13-29/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,27,28,29);4-11,16H,2-3,12-15H2,1H3,(H2,25,26,27,28)
InChIKeyBOBMJONLDHYGDO-UHFFFAOYSA-N
MW891.95 g/mol
LogP10.83
Rot. Bonds17

About 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 157409115) has the molecular formula C48H56Cl2N10O3 and a molecular weight of 891.95 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID157409115
Molecular FormulaC48H56Cl2N10O3
Molecular Weight891.95 g/mol
Exact Mass890.39
IUPAC Name4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN5O2.C23H26ClN5O/c1-18-17-27-25(29-24(18)30(2)20-8-11-22(26)23(16-20)32-3)28-19-6-9-21(10-7-19)33-15-14-31-12-4-5-13-31;1-17-16-25-23(28-22(17)26-19-6-4-18(24)5-7-19)27-20-8-10-21(11-9-20)30-15-14-29-12-2-3-13-29/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,27,28,29);4-11,16H,2-3,12-15H2,1H3,(H2,25,26,27,28)
InChIKeyBOBMJONLDHYGDO-UHFFFAOYSA-N
XLogP10.83
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.95
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

1-[4-[[5-Chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155525390
US11643396, Example SG1-183
CID 16722785
US11643396, Example SG2-081-01
CID 16722831
US11643396, Example SG1-180
CID 118889394
US11643396, Example MA2-024-2
CID 118889450
US11643396, Example MA2-031
CID 118889555
US11834453, Example 117
CID 167318660
US11643396, Example MA1-057
CID 118889402
US11643396, Example MA1-096-2
CID 118889412
US11643396, Example MA1-096-3
CID 118889418
US11643396, Example MA1-024-1
CID 118889581
4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722567

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 157409115) is 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is COc1cc(N(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BOBMJONLDHYGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2.C23H26ClN5O/c1-18-17-27-25(29-24(18)30(2)20-8-11-22(26)23(16-20)32-3)28-19-6-9-21(10-7-19)33-15-14-31-12-4-5-13-31;1-17-16-25-23(28-22(17)26-19-6-4-18(24)5-7-19)27-20-8-10-21(11-9-20)30-15-14-29-12-2-3-13-29/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,27,28,29);4-11,16H,2-3,12-15H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 891.95 g/mol, XLogP of 10.83, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157409115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).