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

C19H31N5O — CID 56894179

IUPAC1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)(CN4CCCC4)CC3)n1)CCNCC2
InChIInChI=1S/C19H31N5O/c1-15-21-17-5-9-20-8-4-16(17)18(22-15)24-12-6-19(25,7-13-24)14-23-10-2-3-11-23/h20,25H,2-14H2,1H3
InChIKeyDUWSUIVITNTQMK-UHFFFAOYSA-N
MW345.49 g/mol
LogP0.90
Rot. Bonds3

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

1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (PubChem CID 56894179) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
PubChem CID56894179
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)(CN4CCCC4)CC3)n1)CCNCC2
InChIInChI=1S/C19H31N5O/c1-15-21-17-5-9-20-8-4-16(17)18(22-15)24-12-6-19(25,7-13-24)14-23-10-2-3-11-23/h20,25H,2-14H2,1H3
InChIKeyDUWSUIVITNTQMK-UHFFFAOYSA-N
XLogP0.90
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (CID 56894179) is 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is Cc1nc2c(c(N3CCC(O)(CN4CCCC4)CC3)n1)CCNCC2.
What is the InChIKey of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The InChIKey is DUWSUIVITNTQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-15-21-17-5-9-20-8-4-16(17)18(22-15)24-12-6-19(25,7-13-24)14-23-10-2-3-11-23/h20,25H,2-14H2,1H3.
What are the key properties of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol has a molecular weight of 345.49 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 56894179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).