[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine

C18H29N5 — CID 56906575

IUPAC[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)C1
InChIInChI=1S/C18H29N5/c19-11-13-7-10-23(12-13)18-15-5-8-20-9-6-16(15)21-17(22-18)14-3-1-2-4-14/h13-14,20H,1-12,19H2
InChIKeyKICGZJQOXWTMJO-UHFFFAOYSA-N
MW315.47 g/mol
LogP1.61
Rot. Bonds3

About [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine

[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine (PubChem CID 56906575) has the molecular formula C18H29N5 and a molecular weight of 315.47 g/mol. Its IUPAC name is [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine
PubChem CID56906575
Molecular FormulaC18H29N5
Molecular Weight315.47 g/mol
Exact Mass315.24
IUPAC Name[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)C1
InChIInChI=1S/C18H29N5/c19-11-13-7-10-23(12-13)18-15-5-8-20-9-6-16(15)21-17(22-18)14-3-1-2-4-14/h13-14,20H,1-12,19H2
InChIKeyKICGZJQOXWTMJO-UHFFFAOYSA-N
XLogP1.61
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine (CID 56906575) is [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine is NCC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)C1.
What is the InChIKey of [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is KICGZJQOXWTMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c19-11-13-7-10-23(12-13)18-15-5-8-20-9-6-16(15)21-17(22-18)14-3-1-2-4-14/h13-14,20H,1-12,19H2.
What are the key properties of [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine?
[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 315.47 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 56906575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).