[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone

C16H24N4O2 — CID 131650933

IUPAC[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESCc1nc2c(c(N(C)C)n1)CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C16H24N4O2/c1-11-17-14-5-8-20(16(21)12-6-9-22-10-12)7-4-13(14)15(18-11)19(2)3/h12H,4-10H2,1-3H3
InChIKeyWJKQCEHRTXBXQR-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.81
Rot. Bonds2

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

[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (PubChem CID 131650933) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
PubChem CID131650933
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESCc1nc2c(c(N(C)C)n1)CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C16H24N4O2/c1-11-17-14-5-8-20(16(21)12-6-9-22-10-12)7-4-13(14)15(18-11)19(2)3/h12H,4-10H2,1-3H3
InChIKeyWJKQCEHRTXBXQR-UHFFFAOYSA-N
XLogP0.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (CID 131650933) is [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone is Cc1nc2c(c(N(C)C)n1)CCN(C(=O)C1CCOC1)CC2.
What is the InChIKey of [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The InChIKey is WJKQCEHRTXBXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11-17-14-5-8-20(16(21)12-6-9-22-10-12)7-4-13(14)15(18-11)19(2)3/h12H,4-10H2,1-3H3.
What are the key properties of [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 131650933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).