N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H28N6 — CID 56911550

IUPACN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NCCCc3c(C)n[nH]c3C)n1)CCNCC2
InChIInChI=1S/C18H28N6/c1-4-17-21-16-8-11-19-10-7-15(16)18(22-17)20-9-5-6-14-12(2)23-24-13(14)3/h19H,4-11H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyFLMNFCMPYXWFKH-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.11
Rot. Bonds6

About N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56911550) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56911550
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NCCCc3c(C)n[nH]c3C)n1)CCNCC2
InChIInChI=1S/C18H28N6/c1-4-17-21-16-8-11-19-10-7-15(16)18(22-17)20-9-5-6-14-12(2)23-24-13(14)3/h19H,4-11H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyFLMNFCMPYXWFKH-UHFFFAOYSA-N
XLogP2.11
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56911550) is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(NCCCc3c(C)n[nH]c3C)n1)CCNCC2.
What is the InChIKey of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is FLMNFCMPYXWFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-4-17-21-16-8-11-19-10-7-15(16)18(22-17)20-9-5-6-14-12(2)23-24-13(14)3/h19H,4-11H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 328.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56911550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).