4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine

C28H24Cl2N8O2 — CID 46177482

IUPAC4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CN(c2cc(Cl)ncn2)c2cc(N(Cc3ccc(OC)cc3)c3cc(Cl)ncn3)ncn2)cc1
InChIInChI=1S/C28H24Cl2N8O2/c1-39-21-7-3-19(4-8-21)14-37(25-11-23(29)31-16-33-25)27-13-28(36-18-35-27)38(26-12-24(30)32-17-34-26)15-20-5-9-22(40-2)10-6-20/h3-13,16-18H,14-15H2,1-2H3
InChIKeyMBNLKONSVBQTKL-UHFFFAOYSA-N
MW575.46 g/mol
LogP6.06
Rot. Bonds10

About 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine

4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 46177482) has the molecular formula C28H24Cl2N8O2 and a molecular weight of 575.46 g/mol. Its IUPAC name is 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID46177482
Molecular FormulaC28H24Cl2N8O2
Molecular Weight575.46 g/mol
Exact Mass574.14
IUPAC Name4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CN(c2cc(Cl)ncn2)c2cc(N(Cc3ccc(OC)cc3)c3cc(Cl)ncn3)ncn2)cc1
InChIInChI=1S/C28H24Cl2N8O2/c1-39-21-7-3-19(4-8-21)14-37(25-11-23(29)31-16-33-25)27-13-28(36-18-35-27)38(26-12-24(30)32-17-34-26)15-20-5-9-22(40-2)10-6-20/h3-13,16-18H,14-15H2,1-2H3
InChIKeyMBNLKONSVBQTKL-UHFFFAOYSA-N
XLogP6.06
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
4-chloro-6-(4-methoxyphenyl)pyrimidine
CID 11160353
6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbonitrile
CID 115142987
4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine
CID 46177396
N,N-dibenzyl-6-chloropyrimidin-4-amine
CID 130157763
N-benzyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 174533398
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
CID 80794827
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492
N-[(4-methoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 165435267
4-chloro-6-(4-methoxyphenyl)sulfanylpyrimidine
CID 61280001
2-[bis[(4-methoxyphenyl)methyl]amino]-N-methoxy-N-methylpyridine-4-carboxamide;2-chloro-N-methoxy-N-methylpyridine-4-carboxamide
CID 158218953
3-chloro-7-methoxyisoquinoline
CID 53425565

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 46177482) is 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine is COc1ccc(CN(c2cc(Cl)ncn2)c2cc(N(Cc3ccc(OC)cc3)c3cc(Cl)ncn3)ncn2)cc1.
What is the InChIKey of 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is MBNLKONSVBQTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N8O2/c1-39-21-7-3-19(4-8-21)14-37(25-11-23(29)31-16-33-25)27-13-28(36-18-35-27)38(26-12-24(30)32-17-34-26)15-20-5-9-22(40-2)10-6-20/h3-13,16-18H,14-15H2,1-2H3.
What are the key properties of 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 575.46 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(6-chloropyrimidin-4-yl)-4-N,6-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 46177482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).