(2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide

C15H21N5O3 — CID 136998417

IUPAC(2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H]1CCCN1C(N)=O)CC2
InChIInChI=1S/C15H21N5O3/c1-9-17-11-5-8-19(7-4-10(11)13(21)18-9)14(22)12-3-2-6-20(12)15(16)23/h12H,2-8H2,1H3,(H2,16,23)(H,17,18,21)/t12-/m0/s1
InChIKeyAWXMDVHAZQPLPN-LBPRGKRZSA-N
MW319.37 g/mol
LogP-0.45
Rot. Bonds1

About (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide

(2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 136998417) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide
PubChem CID136998417
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name(2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H]1CCCN1C(N)=O)CC2
InChIInChI=1S/C15H21N5O3/c1-9-17-11-5-8-19(7-4-10(11)13(21)18-9)14(22)12-3-2-6-20(12)15(16)23/h12H,2-8H2,1H3,(H2,16,23)(H,17,18,21)/t12-/m0/s1
InChIKeyAWXMDVHAZQPLPN-LBPRGKRZSA-N
XLogP-0.45
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-7-D-prolyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136164906
2,4-dimethyl-5-[3-oxo-3-[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 137219194
2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136092972
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
CID 136100652
6-(1-Propanoylpyrrolidine-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 168453077
7-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50964401
7-[(1-allylpyrrolidin-2-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50968445
2,3-dimethyl-7-[(2S)-1-prop-2-enylpyrrolidine-2-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95130923
2,3-dimethyl-7-[(2R)-1-prop-2-enylpyrrolidine-2-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95130924
3-[2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 118780336
N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
CID 135777117
2,4-dimethyl-5-[1-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]ethyl]-1H-pyrimidin-6-one
CID 135968751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide (CID 136998417) is (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H]1CCCN1C(N)=O)CC2.
What is the InChIKey of (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide?
The InChIKey is AWXMDVHAZQPLPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-9-17-11-5-8-19(7-4-10(11)13(21)18-9)14(22)12-3-2-6-20(12)15(16)23/h12H,2-8H2,1H3,(H2,16,23)(H,17,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide?
(2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 319.37 g/mol, XLogP of -0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 136998417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).