4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol

C18H26N6O — CID 56888344

IUPAC4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)(Cn4ccnc4)CC3)n1)CCNCC2
InChIInChI=1S/C18H26N6O/c1-14-21-16-3-7-19-6-2-15(16)17(22-14)24-9-4-18(25,5-10-24)12-23-11-8-20-13-23/h8,11,13,19,25H,2-7,9-10,12H2,1H3
InChIKeyAXZSREVIMIWLKQ-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.70
Rot. Bonds3

About 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol

4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol (PubChem CID 56888344) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol
PubChem CID56888344
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)(Cn4ccnc4)CC3)n1)CCNCC2
InChIInChI=1S/C18H26N6O/c1-14-21-16-3-7-19-6-2-15(16)17(22-14)24-9-4-18(25,5-10-24)12-23-11-8-20-13-23/h8,11,13,19,25H,2-7,9-10,12H2,1H3
InChIKeyAXZSREVIMIWLKQ-UHFFFAOYSA-N
XLogP0.70
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol (CID 56888344) is 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol is Cc1nc2c(c(N3CCC(O)(Cn4ccnc4)CC3)n1)CCNCC2.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol?
The InChIKey is AXZSREVIMIWLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14-21-16-3-7-19-6-2-15(16)17(22-14)24-9-4-18(25,5-10-24)12-23-11-8-20-13-23/h8,11,13,19,25H,2-7,9-10,12H2,1H3.
What are the key properties of 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol?
4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol has a molecular weight of 342.45 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol is sourced from PubChem (CID 56888344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).