6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine

C27H36N6O2 — CID 19139582

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine
SMILESCOCCN(CCOC)c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C27H36N6O2/c1-34-19-17-33(18-20-35-2)27-24(28)26(29-21-30-27)32-15-13-31(14-16-32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20,28H2,1-2H3
InChIKeyWMHGAHCLYUVUIP-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.07
Rot. Bonds11

About 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine (PubChem CID 19139582) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine
PubChem CID19139582
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine
SMILESCOCCN(CCOC)c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C27H36N6O2/c1-34-19-17-33(18-20-35-2)27-24(28)26(29-21-30-27)32-15-13-31(14-16-32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20,28H2,1-2H3
InChIKeyWMHGAHCLYUVUIP-UHFFFAOYSA-N
XLogP3.07
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine (CID 19139582) is 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine is COCCN(CCOC)c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine?
The InChIKey is WMHGAHCLYUVUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-34-19-17-33(18-20-35-2)27-24(28)26(29-21-30-27)32-15-13-31(14-16-32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20,28H2,1-2H3.
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine has a molecular weight of 476.63 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).