4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C21H22ClN5O — CID 112904072

IUPAC4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccccc3N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C21H22ClN5O/c1-15-6-7-16(14-17(15)22)24-20-8-9-23-21(26-20)25-18-4-2-3-5-19(18)27-10-12-28-13-11-27/h2-9,14H,10-13H2,1H3,(H2,23,24,25,26)
InChIKeyLBMZAEIQRJLZAR-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.76
Rot. Bonds5

About 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112904072) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112904072
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccccc3N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C21H22ClN5O/c1-15-6-7-16(14-17(15)22)24-20-8-9-23-21(26-20)25-18-4-2-3-5-19(18)27-10-12-28-13-11-27/h2-9,14H,10-13H2,1H3,(H2,23,24,25,26)
InChIKeyLBMZAEIQRJLZAR-UHFFFAOYSA-N
XLogP4.76
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112902564
4-N-(4-ethoxyphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904936
2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112906210
2-N-(3-methoxyphenyl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904687
4-N-[(2-methylphenyl)methyl]-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112889811
1-[3-[[4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905634
2-N-tert-butyl-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112899832
4-N-(2-morpholin-4-ylphenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882201
2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194788
4-N-(3-methoxypropyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112886134
2-chloro-N-(2-morpholin-4-ylphenyl)pyridin-4-amine
CID 142656515
2-morpholin-4-yl-N-(2-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 112886633

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 112904072) is 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2ccnc(Nc3ccccc3N3CCOCC3)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LBMZAEIQRJLZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-15-6-7-16(14-17(15)22)24-20-8-9-23-21(26-20)25-18-4-2-3-5-19(18)27-10-12-28-13-11-27/h2-9,14H,10-13H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 395.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).