4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine

C36H41ClN8O — CID 161407920

IUPAC4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cccc(-c2cc(Cl)nc(N)n2)c1C.Cc1cccc(-c2cc(NCC3CN(Cc4ccccc4)CCO3)nc(N)n2)c1C
InChIInChI=1S/C24H29N5O.C12H12ClN3/c1-17-7-6-10-21(18(17)2)22-13-23(28-24(25)27-22)26-14-20-16-29(11-12-30-20)15-19-8-4-3-5-9-19;1-7-4-3-5-9(8(7)2)10-6-11(13)16-12(14)15-10/h3-10,13,20H,11-12,14-16H2,1-2H3,(H3,25,26,27,28);3-6H,1-2H3,(H2,14,15,16)
InChIKeyVVCAXBRDULGLHX-UHFFFAOYSA-N
MW637.23 g/mol
LogP6.65
Rot. Bonds7

About 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine

4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine (PubChem CID 161407920) has the molecular formula C36H41ClN8O and a molecular weight of 637.23 g/mol. Its IUPAC name is 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine
PubChem CID161407920
Molecular FormulaC36H41ClN8O
Molecular Weight637.23 g/mol
Exact Mass636.31
IUPAC Name4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cccc(-c2cc(Cl)nc(N)n2)c1C.Cc1cccc(-c2cc(NCC3CN(Cc4ccccc4)CCO3)nc(N)n2)c1C
InChIInChI=1S/C24H29N5O.C12H12ClN3/c1-17-7-6-10-21(18(17)2)22-13-23(28-24(25)27-22)26-14-20-16-29(11-12-30-20)15-19-8-4-3-5-9-19;1-7-4-3-5-9(8(7)2)10-6-11(13)16-12(14)15-10/h3-10,13,20H,11-12,14-16H2,1-2H3,(H3,25,26,27,28);3-6H,1-2H3,(H2,14,15,16)
InChIKeyVVCAXBRDULGLHX-UHFFFAOYSA-N
XLogP6.65
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.23
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine (CID 161407920) is 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine is Cc1cccc(-c2cc(Cl)nc(N)n2)c1C.Cc1cccc(-c2cc(NCC3CN(Cc4ccccc4)CCO3)nc(N)n2)c1C.
What is the InChIKey of 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine?
The InChIKey is VVCAXBRDULGLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.C12H12ClN3/c1-17-7-6-10-21(18(17)2)22-13-23(28-24(25)27-22)26-14-20-16-29(11-12-30-20)15-19-8-4-3-5-9-19;1-7-4-3-5-9(8(7)2)10-6-11(13)16-12(14)15-10/h3-10,13,20H,11-12,14-16H2,1-2H3,(H3,25,26,27,28);3-6H,1-2H3,(H2,14,15,16).
What are the key properties of 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine?
4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine has a molecular weight of 637.23 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-benzylmorpholin-2-yl)methyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 161407920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).