(2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide

C13H20N8O — CID 127254782

IUPAC(2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)NCCNc1ncccn1)n1cnnn1
InChIInChI=1S/C13H20N8O/c1-3-10(2)11(21-9-18-19-20-21)12(22)14-7-8-17-13-15-5-4-6-16-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,14,22)(H,15,16,17)/t10-,11-/m0/s1
InChIKeyLEBVXRAAQURAQM-QWRGUYRKSA-N
MW304.36 g/mol
LogP0.28
Rot. Bonds8

About (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide

(2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide (PubChem CID 127254782) has the molecular formula C13H20N8O and a molecular weight of 304.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide
PubChem CID127254782
Molecular FormulaC13H20N8O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name(2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)NCCNc1ncccn1)n1cnnn1
InChIInChI=1S/C13H20N8O/c1-3-10(2)11(21-9-18-19-20-21)12(22)14-7-8-17-13-15-5-4-6-16-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,14,22)(H,15,16,17)/t10-,11-/m0/s1
InChIKeyLEBVXRAAQURAQM-QWRGUYRKSA-N
XLogP0.28
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
CID 94822505
tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate
CID 97266583
N-[2-(pyrimidin-2-ylamino)ethyl]-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide
CID 125431329
(2S)-2-phenyl-2-(tetrazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 71829684
1-methyl-3-[2-(pyrimidin-2-ylamino)ethyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 94124053
2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 47055671
N-[2-(1,2,4-triazin-3-ylamino)ethyl]acetamide
CID 132849067
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55933445
(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide
CID 71829742
N-hexyl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51229398
N-(2,2-diphenylpropyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide?
The IUPAC name of (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide (CID 127254782) is (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide?
The canonical SMILES for (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide is CC[C@H](C)[C@@H](C(=O)NCCNc1ncccn1)n1cnnn1.
What is the InChIKey of (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide?
The InChIKey is LEBVXRAAQURAQM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N8O/c1-3-10(2)11(21-9-18-19-20-21)12(22)14-7-8-17-13-15-5-4-6-16-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,14,22)(H,15,16,17)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide?
(2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide has a molecular weight of 304.36 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-2-(tetrazol-1-yl)pentanamide is sourced from PubChem (CID 127254782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).