2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

C17H23N7O — CID 126454113

IUPAC2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
SMILESCCn1ncnc1[C@@H](NC(=O)c1nc(N)nc2c1CCCC2)C1CC1
InChIInChI=1S/C17H23N7O/c1-2-24-15(19-9-20-24)13(10-7-8-10)22-16(25)14-11-5-3-4-6-12(11)21-17(18)23-14/h9-10,13H,2-8H2,1H3,(H,22,25)(H2,18,21,23)/t13-/m0/s1
InChIKeyLKSJNQXXCOWYOK-ZDUSSCGKSA-N
MW341.42 g/mol
LogP1.43
Rot. Bonds5

About 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide (PubChem CID 126454113) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
PubChem CID126454113
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
SMILESCCn1ncnc1[C@@H](NC(=O)c1nc(N)nc2c1CCCC2)C1CC1
InChIInChI=1S/C17H23N7O/c1-2-24-15(19-9-20-24)13(10-7-8-10)22-16(25)14-11-5-3-4-6-12(11)21-17(18)23-14/h9-10,13H,2-8H2,1H3,(H,22,25)(H2,18,21,23)/t13-/m0/s1
InChIKeyLKSJNQXXCOWYOK-ZDUSSCGKSA-N
XLogP1.43
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide with MolForge

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Related Compounds

N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 91828880
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide
CID 91794119
N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 126446578
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 118778831
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 126428818
N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
CID 125161407
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
CID 125161410
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
CID 124753495
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide
CID 126442842
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2H-tetrazol-5-yl)benzamide
CID 118793931
3-chloro-N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 126427323
3-(2-amino-1,3-thiazol-4-yl)-N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 125158590

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide (CID 126454113) is 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide is CCn1ncnc1[C@@H](NC(=O)c1nc(N)nc2c1CCCC2)C1CC1.
What is the InChIKey of 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide?
The InChIKey is LKSJNQXXCOWYOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N7O/c1-2-24-15(19-9-20-24)13(10-7-8-10)22-16(25)14-11-5-3-4-6-12(11)21-17(18)23-14/h9-10,13H,2-8H2,1H3,(H,22,25)(H2,18,21,23)/t13-/m0/s1.
What are the key properties of 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide?
2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide is sourced from PubChem (CID 126454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).