1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

C25H27N7O2 — CID 122685445

IUPAC1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CN(C)C(C)C2
InChIInChI=1S/C25H27N7O2/c1-15-12-19-18(14-31(15)2)23(27-13-16-8-5-4-6-9-16)30-24(28-19)32-20-11-7-10-17(22(26)33)21(20)29-25(32)34-3/h4-11,15H,12-14H2,1-3H3,(H2,26,33)(H,27,28,30)
InChIKeyZIQWLPVIMGIWCQ-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.91
Rot. Bonds6

About 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (PubChem CID 122685445) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
PubChem CID122685445
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CN(C)C(C)C2
InChIInChI=1S/C25H27N7O2/c1-15-12-19-18(14-31(15)2)23(27-13-16-8-5-4-6-9-16)30-24(28-19)32-20-11-7-10-17(22(26)33)21(20)29-25(32)34-3/h4-11,15H,12-14H2,1-3H3,(H2,26,33)(H,27,28,30)
InChIKeyZIQWLPVIMGIWCQ-UHFFFAOYSA-N
XLogP2.91
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (CID 122685445) is 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CN(C)C(C)C2.
What is the InChIKey of 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is ZIQWLPVIMGIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-15-12-19-18(14-31(15)2)23(27-13-16-8-5-4-6-9-16)30-24(28-19)32-20-11-7-10-17(22(26)33)21(20)29-25(32)34-3/h4-11,15H,12-14H2,1-3H3,(H2,26,33)(H,27,28,30).
What are the key properties of 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 122685445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).