1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide

C18H29N5O2 — CID 56893155

IUPAC1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2nc(COCC)nc3c2CCNCC3)C1
InChIInChI=1S/C18H29N5O2/c1-3-20-18(24)13-7-10-23(11-13)17-14-5-8-19-9-6-15(14)21-16(22-17)12-25-4-2/h13,19H,3-12H2,1-2H3,(H,20,24)
InChIKeyWYVIESYLLPTRHH-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.66
Rot. Bonds6

About 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide

1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide (PubChem CID 56893155) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide
PubChem CID56893155
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2nc(COCC)nc3c2CCNCC3)C1
InChIInChI=1S/C18H29N5O2/c1-3-20-18(24)13-7-10-23(11-13)17-14-5-8-19-9-6-15(14)21-16(22-17)12-25-4-2/h13,19H,3-12H2,1-2H3,(H,20,24)
InChIKeyWYVIESYLLPTRHH-UHFFFAOYSA-N
XLogP0.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide
CID 95873431
(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
CID 95896366
2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 56891582
[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
CID 25070913
N-ethyl-1-(5-methoxypyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 134697949
(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide
CID 70880884
1-(5-chloro-6-methyl-2-pyridinyl)-N-ethylpyrrolidine-3-carboxamide
CID 134711282
N-(piperidin-4-ylmethyl)-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide
CID 70881010
2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 134704013
(3S)-N-ethyl-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 95861950
2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56892522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide (CID 56893155) is 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide is CCNC(=O)C1CCN(c2nc(COCC)nc3c2CCNCC3)C1.
What is the InChIKey of 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
The InChIKey is WYVIESYLLPTRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-3-20-18(24)13-7-10-23(11-13)17-14-5-8-19-9-6-15(14)21-16(22-17)12-25-4-2/h13,19H,3-12H2,1-2H3,(H,20,24).
What are the key properties of 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56893155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).