4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C28H30N6O — CID 19138956

IUPAC4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(NC(c4ccccc4)c4ccccc4)c3N)CC2)cc1
InChIInChI=1S/C28H30N6O/c1-35-24-14-12-23(13-15-24)33-16-18-34(19-17-33)28-25(29)27(30-20-31-28)32-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,26H,16-19,29H2,1H3,(H,30,31,32)
InChIKeyCCWKKWMVZBXUAB-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.60
Rot. Bonds7

About 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19138956) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19138956
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(NC(c4ccccc4)c4ccccc4)c3N)CC2)cc1
InChIInChI=1S/C28H30N6O/c1-35-24-14-12-23(13-15-24)33-16-18-34(19-17-33)28-25(29)27(30-20-31-28)32-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,26H,16-19,29H2,1H3,(H,30,31,32)
InChIKeyCCWKKWMVZBXUAB-UHFFFAOYSA-N
XLogP4.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19138906
4-(2,2-diphenylhydrazinyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19138923
6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19138926
4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139028
4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22544913
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
4-(2-methoxyphenoxy)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139037
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22541156
4-N-(2-methoxyethyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138606
4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139045
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19138956) is 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is COc1ccc(N2CCN(c3ncnc(NC(c4ccccc4)c4ccccc4)c3N)CC2)cc1.
What is the InChIKey of 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is CCWKKWMVZBXUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-35-24-14-12-23(13-15-24)33-16-18-34(19-17-33)28-25(29)27(30-20-31-28)32-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,26H,16-19,29H2,1H3,(H,30,31,32).
What are the key properties of 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 466.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19138956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).