(2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C18H24N6O2 — CID 56905958

IUPAC(2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)n(C)n1
InChIInChI=1S/C18H24N6O2/c1-13-11-16(22(2)21-13)18(25)24-5-3-14-15(4-6-24)19-12-20-17(14)23-7-9-26-10-8-23/h11-12H,3-10H2,1-2H3
InChIKeyLWVIOZDWFAIQRM-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.60
Rot. Bonds2

About (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 56905958) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID56905958
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)n(C)n1
InChIInChI=1S/C18H24N6O2/c1-13-11-16(22(2)21-13)18(25)24-5-3-14-15(4-6-24)19-12-20-17(14)23-7-9-26-10-8-23/h11-12H,3-10H2,1-2H3
InChIKeyLWVIOZDWFAIQRM-UHFFFAOYSA-N
XLogP0.60
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 56905958) is (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1cc(C(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is LWVIOZDWFAIQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-13-11-16(22(2)21-13)18(25)24-5-3-14-15(4-6-24)19-12-20-17(14)23-7-9-26-10-8-23/h11-12H,3-10H2,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 56905958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).