2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C18H25ClN5OP — CID 71006703

IUPAC2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(NC2CCCC(N)C2)ncc1Cl
InChIInChI=1S/C18H25ClN5OP/c1-26(2,25)16-9-4-3-8-15(16)23-17-14(19)11-21-18(24-17)22-13-7-5-6-12(20)10-13/h3-4,8-9,11-13H,5-7,10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyOJXCVNVRDCSMAI-UHFFFAOYSA-N
MW393.86 g/mol
LogP3.80
Rot. Bonds5

About 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 71006703) has the molecular formula C18H25ClN5OP and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID71006703
Molecular FormulaC18H25ClN5OP
Molecular Weight393.86 g/mol
Exact Mass393.15
IUPAC Name2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(NC2CCCC(N)C2)ncc1Cl
InChIInChI=1S/C18H25ClN5OP/c1-26(2,25)16-9-4-3-8-15(16)23-17-14(19)11-21-18(24-17)22-13-7-5-6-12(20)10-13/h3-4,8-9,11-13H,5-7,10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyOJXCVNVRDCSMAI-UHFFFAOYSA-N
XLogP3.80
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
5-chloro-2-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501687
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
5-chloro-2-N-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287
3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
CID 161462350
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155141702
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
(1R)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 135252056

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 71006703) is 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(NC2CCCC(N)C2)ncc1Cl.
What is the InChIKey of 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is OJXCVNVRDCSMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN5OP/c1-26(2,25)16-9-4-3-8-15(16)23-17-14(19)11-21-18(24-17)22-13-7-5-6-12(20)10-13/h3-4,8-9,11-13H,5-7,10,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 393.86 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71006703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).