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

C16H25N5O — CID 50957900

IUPACN-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2nc(C)nc3c2CCNCC3)C1
InChIInChI=1S/C16H25N5O/c1-3-18-16(22)12-6-9-21(10-12)15-13-4-7-17-8-5-14(13)19-11(2)20-15/h12,17H,3-10H2,1-2H3,(H,18,22)
InChIKeyGQTGJKXTQALIMX-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.44
Rot. Bonds3

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

N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 50957900) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
PubChem CID50957900
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC NameN-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2nc(C)nc3c2CCNCC3)C1
InChIInChI=1S/C16H25N5O/c1-3-18-16(22)12-6-9-21(10-12)15-13-4-7-17-8-5-14(13)19-11(2)20-15/h12,17H,3-10H2,1-2H3,(H,18,22)
InChIKeyGQTGJKXTQALIMX-UHFFFAOYSA-N
XLogP0.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 71696040
[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone
CID 89752448
4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 135271038
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropan-1-one
CID 71696042
1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
8-[2-(Dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 50983075
N-methyl-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 56713366
5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
CID 56888253
7-(cyclopent-2-en-1-ylacetyl)-N-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56891203
N-cyclopropyl-2-ethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897811
[4-(Cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 56900447
4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56901104

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide (CID 50957900) is N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide is CCNC(=O)C1CCN(c2nc(C)nc3c2CCNCC3)C1.
What is the InChIKey of N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is GQTGJKXTQALIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-3-18-16(22)12-6-9-21(10-12)15-13-4-7-17-8-5-14(13)19-11(2)20-15/h12,17H,3-10H2,1-2H3,(H,18,22).
What are the key properties of N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 50957900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).