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

C19H30N6O — CID 56886469

IUPAC1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ncnc3c2CCNCC3)CC1)N1CCCCC1
InChIInChI=1S/C19H30N6O/c26-18(24-8-2-1-3-9-24)14-23-10-12-25(13-11-23)19-16-4-6-20-7-5-17(16)21-15-22-19/h15,20H,1-14H2
InChIKeyVIBWZCJZXYTFMP-UHFFFAOYSA-N
MW358.49 g/mol
LogP0.30
Rot. Bonds3

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

1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone (PubChem CID 56886469) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone
PubChem CID56886469
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ncnc3c2CCNCC3)CC1)N1CCCCC1
InChIInChI=1S/C19H30N6O/c26-18(24-8-2-1-3-9-24)14-23-10-12-25(13-11-23)19-16-4-6-20-7-5-17(16)21-15-22-19/h15,20H,1-14H2
InChIKeyVIBWZCJZXYTFMP-UHFFFAOYSA-N
XLogP0.30
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone (CID 56886469) is 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ncnc3c2CCNCC3)CC1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is VIBWZCJZXYTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c26-18(24-8-2-1-3-9-24)14-23-10-12-25(13-11-23)19-16-4-6-20-7-5-17(16)21-15-22-19/h15,20H,1-14H2.
What are the key properties of 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone?
1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56886469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).