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

C18H24N6O2 — CID 56885013

IUPAC(2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCCn1nccc1C(=O)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H24N6O2/c1-2-24-16(3-6-21-24)18(25)23-7-4-14-15(5-8-23)19-13-20-17(14)22-9-11-26-12-10-22/h3,6,13H,2,4-5,7-12H2,1H3
InChIKeyKXPGUNYKJQRTLE-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.77
Rot. Bonds3

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

(2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 56885013) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID56885013
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCCn1nccc1C(=O)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H24N6O2/c1-2-24-16(3-6-21-24)18(25)23-7-4-14-15(5-8-23)19-13-20-17(14)22-9-11-26-12-10-22/h3,6,13H,2,4-5,7-12H2,1H3
InChIKeyKXPGUNYKJQRTLE-UHFFFAOYSA-N
XLogP0.77
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 56885013) is (2-ethylpyrazol-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-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is CCn1nccc1C(=O)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is KXPGUNYKJQRTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-2-24-16(3-6-21-24)18(25)23-7-4-14-15(5-8-23)19-13-20-17(14)22-9-11-26-12-10-22/h3,6,13H,2,4-5,7-12H2,1H3.
What are the key properties of (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(2-ethylpyrazol-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 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrazol-3-yl)-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 56885013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).