[1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol

C20H33N5O — CID 46997524

IUPAC[1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol
SMILESCc1nc2c(c(N3CCC(N4CCCC(CO)C4)CC3)n1)CCNCC2
InChIInChI=1S/C20H33N5O/c1-15-22-19-5-9-21-8-4-18(19)20(23-15)24-11-6-17(7-12-24)25-10-2-3-16(13-25)14-26/h16-17,21,26H,2-14H2,1H3
InChIKeyMGUCVWKXOPRZCO-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.15
Rot. Bonds3

About [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol

[1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol (PubChem CID 46997524) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol
PubChem CID46997524
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name[1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol
SMILESCc1nc2c(c(N3CCC(N4CCCC(CO)C4)CC3)n1)CCNCC2
InChIInChI=1S/C20H33N5O/c1-15-22-19-5-9-21-8-4-18(19)20(23-15)24-11-6-17(7-12-24)25-10-2-3-16(13-25)14-26/h16-17,21,26H,2-14H2,1H3
InChIKeyMGUCVWKXOPRZCO-UHFFFAOYSA-N
XLogP1.15
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol (CID 46997524) is [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol is Cc1nc2c(c(N3CCC(N4CCCC(CO)C4)CC3)n1)CCNCC2.
What is the InChIKey of [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is MGUCVWKXOPRZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-15-22-19-5-9-21-8-4-18(19)20(23-15)24-11-6-17(7-12-24)25-10-2-3-16(13-25)14-26/h16-17,21,26H,2-14H2,1H3.
What are the key properties of [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol?
[1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 359.52 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 46997524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).