2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H29N5O2 — CID 137124830

IUPAC2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCN1CCCC[C@H]1C(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C18H29N5O2/c1-4-22-10-6-5-7-15(22)17(25)23-11-8-13-14(9-12-23)19-18(21(2)3)20-16(13)24/h15H,4-12H2,1-3H3,(H,19,20,24)/t15-/m0/s1
InChIKeyBTCPRPNGIOSELV-HNNXBMFYSA-N
MW347.46 g/mol
LogP0.64
Rot. Bonds3

About 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137124830) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137124830
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCN1CCCC[C@H]1C(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C18H29N5O2/c1-4-22-10-6-5-7-15(22)17(25)23-11-8-13-14(9-12-23)19-18(21(2)3)20-16(13)24/h15H,4-12H2,1-3H3,(H,19,20,24)/t15-/m0/s1
InChIKeyBTCPRPNGIOSELV-HNNXBMFYSA-N
XLogP0.64
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-7-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137137361
2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816185
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967912
(1-ethylpiperidin-2-yl)-morpholin-4-ylmethanone
CID 142202703
2-(dimethylamino)-7-[(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136883847
2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 162631886
(4-benzoylpiperazin-1-yl)-[(2S)-1-ethylpiperidin-2-yl]methanone
CID 59105173
7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136998405
2-(dimethylamino)-7-[(3,5-dimethyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 171912131
2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665464
[2-[2-(dimethylamino)pyrimidin-4-yl]morpholin-4-yl]-(1-ethylpiperidin-2-yl)methanone
CID 128964972

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137124830) is 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCN1CCCC[C@H]1C(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is BTCPRPNGIOSELV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-22-10-6-5-7-15(22)17(25)23-11-8-13-14(9-12-23)19-18(21(2)3)20-16(13)24/h15H,4-12H2,1-3H3,(H,19,20,24)/t15-/m0/s1.
What are the key properties of 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 347.46 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137124830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).