2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide

C20H23N7O — CID 162717362

IUPAC2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCCc1cn[nH]n1)c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C20H23N7O/c28-19(21-8-4-3-7-17-13-24-27-26-17)16-11-22-20(23-12-16)25-18-9-14-5-1-2-6-15(14)10-18/h1-2,5-6,11-13,18H,3-4,7-10H2,(H,21,28)(H,22,23,25)(H,24,26,27)
InChIKeyUVHWATRHUUGYOJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.93
Rot. Bonds8

About 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide

2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide (PubChem CID 162717362) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide
PubChem CID162717362
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCCc1cn[nH]n1)c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C20H23N7O/c28-19(21-8-4-3-7-17-13-24-27-26-17)16-11-22-20(23-12-16)25-18-9-14-5-1-2-6-15(14)10-18/h1-2,5-6,11-13,18H,3-4,7-10H2,(H,21,28)(H,22,23,25)(H,24,26,27)
InChIKeyUVHWATRHUUGYOJ-UHFFFAOYSA-N
XLogP1.93
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(cyclohexylamino)pyrimidine-5-carboxamide
CID 109248050
N-(2,3-dihydro-1H-inden-2-yl)-6-[2-(2H-triazol-4-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 90281607
2-(cyclopropylamino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 109247506
N-[2-(3-chlorophenyl)ethyl]-2-(cyclopropylamino)pyrimidine-5-carboxamide
CID 109247539
2-(cycloheptylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251731
2-(cycloheptylamino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253363
tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate
CID 151503387
N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide
CID 20972697
tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethyl]carbamate
CID 86726553
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260020
6-(2,3-dihydro-1H-inden-2-ylamino)pyridine-3-carboxylic acid
CID 114009300
2-(cyclopentylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109249729

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide (CID 162717362) is 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide is O=C(NCCCCc1cn[nH]n1)c1cnc(NC2Cc3ccccc3C2)nc1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide?
The InChIKey is UVHWATRHUUGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c28-19(21-8-4-3-7-17-13-24-27-26-17)16-11-22-20(23-12-16)25-18-9-14-5-1-2-6-15(14)10-18/h1-2,5-6,11-13,18H,3-4,7-10H2,(H,21,28)(H,22,23,25)(H,24,26,27).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide?
2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-ylamino)-N-[4-(2H-triazol-4-yl)butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162717362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).