7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C16H25N3O2 — CID 136891489

IUPAC7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(C[C@@H]1CCOC1)CC2
InChIInChI=1S/C16H25N3O2/c1-11(2)15-17-14-4-7-19(9-12-5-8-21-10-12)6-3-13(14)16(20)18-15/h11-12H,3-10H2,1-2H3,(H,17,18,20)/t12-/m0/s1
InChIKeyWNWMXYAQXOHEMV-LBPRGKRZSA-N
MW291.39 g/mol
LogP1.33
Rot. Bonds3

About 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136891489) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136891489
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(C[C@@H]1CCOC1)CC2
InChIInChI=1S/C16H25N3O2/c1-11(2)15-17-14-4-7-19(9-12-5-8-21-10-12)6-3-13(14)16(20)18-15/h11-12H,3-10H2,1-2H3,(H,17,18,20)/t12-/m0/s1
InChIKeyWNWMXYAQXOHEMV-LBPRGKRZSA-N
XLogP1.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 97404682
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134071858
7-(ethoxymethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866124
6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860895
7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880722
1-(oxolan-3-ylmethyl)pyrrolidin-3-one
CID 62823822
6-[(1-methylimidazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944760
6-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944800
2-propan-2-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944880
6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137090352
7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865222
7-[(3-chloro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865462

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136891489) is 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CCN(C[C@@H]1CCOC1)CC2.
What is the InChIKey of 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is WNWMXYAQXOHEMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(2)15-17-14-4-7-19(9-12-5-8-21-10-12)6-3-13(14)16(20)18-15/h11-12H,3-10H2,1-2H3,(H,17,18,20)/t12-/m0/s1.
What are the key properties of 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 291.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136891489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).