4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C16H22N6 — CID 56918054

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1cc(C)n(C2CN(c3ncnc4c3CCNCC4)C2)n1
InChIInChI=1S/C16H22N6/c1-11-7-12(2)22(20-11)13-8-21(9-13)16-14-3-5-17-6-4-15(14)18-10-19-16/h7,10,13,17H,3-6,8-9H2,1-2H3
InChIKeyYLLSRHRUOLTFRZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.04
Rot. Bonds2

About 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56918054) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56918054
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1cc(C)n(C2CN(c3ncnc4c3CCNCC4)C2)n1
InChIInChI=1S/C16H22N6/c1-11-7-12(2)22(20-11)13-8-21(9-13)16-14-3-5-17-6-4-15(14)18-10-19-16/h7,10,13,17H,3-6,8-9H2,1-2H3
InChIKeyYLLSRHRUOLTFRZ-UHFFFAOYSA-N
XLogP1.04
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56918054) is 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1cc(C)n(C2CN(c3ncnc4c3CCNCC4)C2)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is YLLSRHRUOLTFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-11-7-12(2)22(20-11)13-8-21(9-13)16-14-3-5-17-6-4-15(14)18-10-19-16/h7,10,13,17H,3-6,8-9H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 298.39 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56918054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).