[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone

C18H28N4O — CID 131683152

IUPAC[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2CCc3ncnc(N(C)C)c3CC2)CC1
InChIInChI=1S/C18H28N4O/c1-13-4-6-14(7-5-13)18(23)22-10-8-15-16(9-11-22)19-12-20-17(15)21(2)3/h12-14H,4-11H2,1-3H3
InChIKeyIRVPCJHASSISPW-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.30
Rot. Bonds2

About [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone

[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone (PubChem CID 131683152) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone
PubChem CID131683152
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2CCc3ncnc(N(C)C)c3CC2)CC1
InChIInChI=1S/C18H28N4O/c1-13-4-6-14(7-5-13)18(23)22-10-8-15-16(9-11-22)19-12-20-17(15)21(2)3/h12-14H,4-11H2,1-3H3
InChIKeyIRVPCJHASSISPW-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone (CID 131683152) is [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)N2CCc3ncnc(N(C)C)c3CC2)CC1.
What is the InChIKey of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone?
The InChIKey is IRVPCJHASSISPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13-4-6-14(7-5-13)18(23)22-10-8-15-16(9-11-22)19-12-20-17(15)21(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone?
[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 316.45 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 131683152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).