6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine

C28H37N7 — CID 19139714

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine
SMILESCN1CCC(N(C)c2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2N)CC1
InChIInChI=1S/C28H37N7/c1-32-15-13-24(14-16-32)33(2)27-25(29)28(31-21-30-27)35-19-17-34(18-20-35)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20,29H2,1-2H3
InChIKeyKEVYZAKLJUUPFJ-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.50
Rot. Bonds6

About 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine (PubChem CID 19139714) has the molecular formula C28H37N7 and a molecular weight of 471.65 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine
PubChem CID19139714
Molecular FormulaC28H37N7
Molecular Weight471.65 g/mol
Exact Mass471.31
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine
SMILESCN1CCC(N(C)c2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2N)CC1
InChIInChI=1S/C28H37N7/c1-32-15-13-24(14-16-32)33(2)27-25(29)28(31-21-30-27)35-19-17-34(18-20-35)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20,29H2,1-2H3
InChIKeyKEVYZAKLJUUPFJ-UHFFFAOYSA-N
XLogP3.50
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine (CID 19139714) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine is CN1CCC(N(C)c2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2N)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine?
The InChIKey is KEVYZAKLJUUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7/c1-32-15-13-24(14-16-32)33(2)27-25(29)28(31-21-30-27)35-19-17-34(18-20-35)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20,29H2,1-2H3.
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine has a molecular weight of 471.65 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).