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

C19H30N6 — CID 56905328

IUPAC2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NCCn3nc(C)c(CC)c3C)n1)CCNCC2
InChIInChI=1S/C19H30N6/c1-5-15-13(3)24-25(14(15)4)12-11-21-19-16-7-9-20-10-8-17(16)22-18(6-2)23-19/h20H,5-12H2,1-4H3,(H,21,22,23)
InChIKeyKYSWEWDRPIYZLK-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.22
Rot. Bonds6

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

2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56905328) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56905328
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NCCn3nc(C)c(CC)c3C)n1)CCNCC2
InChIInChI=1S/C19H30N6/c1-5-15-13(3)24-25(14(15)4)12-11-21-19-16-7-9-20-10-8-17(16)22-18(6-2)23-19/h20H,5-12H2,1-4H3,(H,21,22,23)
InChIKeyKYSWEWDRPIYZLK-UHFFFAOYSA-N
XLogP2.22
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56905328) is 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(NCCn3nc(C)c(CC)c3C)n1)CCNCC2.
What is the InChIKey of 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is KYSWEWDRPIYZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-5-15-13(3)24-25(14(15)4)12-11-21-19-16-7-9-20-10-8-17(16)22-18(6-2)23-19/h20H,5-12H2,1-4H3,(H,21,22,23).
What are the key properties of 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 342.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56905328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).