N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H21N5 — CID 56897358

IUPACN-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESC1=CCC(Nc2nc(-c3ccncc3)nc3c2CCNCC3)C1
InChIInChI=1S/C18H21N5/c1-2-4-14(3-1)21-18-15-7-11-20-12-8-16(15)22-17(23-18)13-5-9-19-10-6-13/h1-2,5-6,9-10,14,20H,3-4,7-8,11-12H2,(H,21,22,23)
InChIKeyDHRXUNCWOHAPBE-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.36
Rot. Bonds3

About N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56897358) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56897358
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC NameN-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESC1=CCC(Nc2nc(-c3ccncc3)nc3c2CCNCC3)C1
InChIInChI=1S/C18H21N5/c1-2-4-14(3-1)21-18-15-7-11-20-12-8-16(15)22-17(23-18)13-5-9-19-10-6-13/h1-2,5-6,9-10,14,20H,3-4,7-8,11-12H2,(H,21,22,23)
InChIKeyDHRXUNCWOHAPBE-UHFFFAOYSA-N
XLogP2.36
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56897358) is N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is C1=CCC(Nc2nc(-c3ccncc3)nc3c2CCNCC3)C1.
What is the InChIKey of N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is DHRXUNCWOHAPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-2-4-14(3-1)21-18-15-7-11-20-12-8-16(15)22-17(23-18)13-5-9-19-10-6-13/h1-2,5-6,9-10,14,20H,3-4,7-8,11-12H2,(H,21,22,23).
What are the key properties of N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 307.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56897358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).