N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine

C21H23N6O3P — CID 59924948

IUPACN-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine
SMILESCOP(=O)(Nc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1)OC
InChIInChI=1S/C21H23N6O3P/c1-15(16-7-5-4-6-8-16)24-21-22-12-11-20(25-21)27-14-23-18-13-17(9-10-19(18)27)26-31(28,29-2)30-3/h4-15H,1-3H3,(H,26,28)(H,22,24,25)/t15-/m0/s1
InChIKeyVBQVZJLFYVEZRZ-HNNXBMFYSA-N
MW438.43 g/mol
LogP4.80
Rot. Bonds8

About N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine

N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine (PubChem CID 59924948) has the molecular formula C21H23N6O3P and a molecular weight of 438.43 g/mol. Its IUPAC name is N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine.

Molecular Properties

Compound NameN-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine
PubChem CID59924948
Molecular FormulaC21H23N6O3P
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC NameN-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine
SMILESCOP(=O)(Nc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1)OC
InChIInChI=1S/C21H23N6O3P/c1-15(16-7-5-4-6-8-16)24-21-22-12-11-20(25-21)27-14-23-18-13-17(9-10-19(18)27)26-31(28,29-2)30-3/h4-15H,1-3H3,(H,26,28)(H,22,24,25)/t15-/m0/s1
InChIKeyVBQVZJLFYVEZRZ-HNNXBMFYSA-N
XLogP4.80
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035754
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
2,2-dimethyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]propanamide
CID 59924879
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 18342827
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]naphthalene-1-carboxamide
CID 59924831
(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
CID 59924894
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 18375556
N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
CID 18375836
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 18342799
N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035808
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700

Frequently Asked Questions

What is the IUPAC name of N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine?
The IUPAC name of N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine (CID 59924948) is N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine.
What is the SMILES notation for N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine?
The canonical SMILES for N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine is COP(=O)(Nc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1)OC.
What is the InChIKey of N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine?
The InChIKey is VBQVZJLFYVEZRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N6O3P/c1-15(16-7-5-4-6-8-16)24-21-22-12-11-20(25-21)27-14-23-18-13-17(9-10-19(18)27)26-31(28,29-2)30-3/h4-15H,1-3H3,(H,26,28)(H,22,24,25)/t15-/m0/s1.
What are the key properties of N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine?
N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine has a molecular weight of 438.43 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine is sourced from PubChem (CID 59924948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).