4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine

C27H29N7O — CID 19139005

IUPAC4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(N(Cc4ccccc4)c4ccccn4)c3N)CC2)cc1
InChIInChI=1S/C27H29N7O/c1-35-23-12-10-22(11-13-23)32-15-17-33(18-16-32)26-25(28)27(31-20-30-26)34(24-9-5-6-14-29-24)19-21-7-3-2-4-8-21/h2-14,20H,15-19,28H2,1H3
InChIKeyCYTBKTQRVMAYRT-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.13
Rot. Bonds7

About 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine

4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine (PubChem CID 19139005) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
PubChem CID19139005
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(N(Cc4ccccc4)c4ccccn4)c3N)CC2)cc1
InChIInChI=1S/C27H29N7O/c1-35-23-12-10-22(11-13-23)32-15-17-33(18-16-32)26-25(28)27(31-20-30-26)34(24-9-5-6-14-29-24)19-21-7-3-2-4-8-21/h2-14,20H,15-19,28H2,1H3
InChIKeyCYTBKTQRVMAYRT-UHFFFAOYSA-N
XLogP4.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-benzyl-6-(2-ethylpiperidin-1-yl)-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19140544
N'-[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151774
4-N-benzyl-6-N,6-N-diethyl-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19136839
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-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19138906
4-N-benzyl-6-N-(2-methoxyethyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19150486
4-(2-methoxyphenoxy)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139037
4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19138956
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
CID 112890848
6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
CID 22539519
4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139028

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine (CID 19139005) is 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine is COc1ccc(N2CCN(c3ncnc(N(Cc4ccccc4)c4ccccn4)c3N)CC2)cc1.
What is the InChIKey of 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
The InChIKey is CYTBKTQRVMAYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-35-23-12-10-22(11-13-23)32-15-17-33(18-16-32)26-25(28)27(31-20-30-26)34(24-9-5-6-14-29-24)19-21-7-3-2-4-8-21/h2-14,20H,15-19,28H2,1H3.
What are the key properties of 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine has a molecular weight of 467.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 19139005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).