4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C20H32N6 — CID 95869797

IUPAC4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCC3=CCCCC3)n1)CCN([C@H]1CCCNC1)CC2
InChIInChI=1S/C20H32N6/c21-20-24-18-9-12-26(16-7-4-10-22-14-16)11-8-17(18)19(25-20)23-13-15-5-2-1-3-6-15/h5,16,22H,1-4,6-14H2,(H3,21,23,24,25)/t16-/m0/s1
InChIKeySFBQHXLQBSDTIL-INIZCTEOSA-N
MW356.52 g/mol
LogP2.12
Rot. Bonds4

About 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95869797) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95869797
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCC3=CCCCC3)n1)CCN([C@H]1CCCNC1)CC2
InChIInChI=1S/C20H32N6/c21-20-24-18-9-12-26(16-7-4-10-22-14-16)11-8-17(18)19(25-20)23-13-15-5-2-1-3-6-15/h5,16,22H,1-4,6-14H2,(H3,21,23,24,25)/t16-/m0/s1
InChIKeySFBQHXLQBSDTIL-INIZCTEOSA-N
XLogP2.12
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 95869797) is 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCC3=CCCCC3)n1)CCN([C@H]1CCCNC1)CC2.
What is the InChIKey of 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is SFBQHXLQBSDTIL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N6/c21-20-24-18-9-12-26(16-7-4-10-22-14-16)11-8-17(18)19(25-20)23-13-15-5-2-1-3-6-15/h5,16,22H,1-4,6-14H2,(H3,21,23,24,25)/t16-/m0/s1.
What are the key properties of 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 356.52 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95869797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).