5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C25H24ClN5O — CID 11282247

IUPAC5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24ClN5O/c26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18/h1-13,29H,14-16H2,(H4,27,28,30,31)
InChIKeyYHNPYJODGMGFSJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.29
Rot. Bonds8

About 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11282247) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11282247
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24ClN5O/c26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18/h1-13,29H,14-16H2,(H4,27,28,30,31)
InChIKeyYHNPYJODGMGFSJ-UHFFFAOYSA-N
XLogP5.29
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11340044
6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)amino]methyl}phenyl)pyrimidine-2,4-diamine
CID 11476589
Abbott 14c
CID 11441554
1-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-3-propan-2-ylurea
CID 11154001
4-{[(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)amino]methyl}benzonitrile
CID 11154823
6-[(Benzyloxy)methyl]-5-{4-[(2,2-dimethylpropyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11176805
2,4-Diaminopyrimidine-based antagonist, 13c
CID 11211892
N-benzyl-N'-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)urea
CID 11248021
5-[4-(Benzylamino)phenyl]-6-[(benzyloxy)methyl]pyrimidine-2,4-diamine
CID 11281346
2,4-Diaminopyrimidine-based antagonist, 13b
CID 11314908
6-[(Benzyloxy)methyl]-5-{4-[(pyridin-4-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11327400
6-[(Benzyloxy)methyl]-5-(4-{[(2-chloropyridin-4-yl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11339816

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11282247) is 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is YHNPYJODGMGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18/h1-13,29H,14-16H2,(H4,27,28,30,31).
What are the key properties of 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 445.95 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11282247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).