6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine

C23H27N5O — CID 112860298

IUPAC6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)cc1
InChIInChI=1S/C23H27N5O/c1-29-21-11-5-18(6-12-21)16-24-22-15-23(26-17-25-22)27-19-7-9-20(10-8-19)28-13-3-2-4-14-28/h5-12,15,17H,2-4,13-14,16H2,1H3,(H2,24,25,26,27)
InChIKeyKNXYSWBOAWAUDS-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.83
Rot. Bonds7

About 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine

6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112860298) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112860298
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)cc1
InChIInChI=1S/C23H27N5O/c1-29-21-11-5-18(6-12-21)16-24-22-15-23(26-17-25-22)27-19-7-9-20(10-8-19)28-13-3-2-4-14-28/h5-12,15,17H,2-4,13-14,16H2,1H3,(H2,24,25,26,27)
InChIKeyKNXYSWBOAWAUDS-UHFFFAOYSA-N
XLogP4.83
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112859815
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866020
4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860263
[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341646
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
6-methoxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43755835
(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155567447

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112860298) is 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)cc1.
What is the InChIKey of 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is KNXYSWBOAWAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-29-21-11-5-18(6-12-21)16-24-22-15-23(26-17-25-22)27-19-7-9-20(10-8-19)28-13-3-2-4-14-28/h5-12,15,17H,2-4,13-14,16H2,1H3,(H2,24,25,26,27).
What are the key properties of 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine?
6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 389.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112860298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).