2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine

C11H14N6O2S — CID 71976838

IUPAC2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCCc1cnc(C(C)Nc2ncc([N+](=O)[O-])c(N)n2)s1
InChIInChI=1S/C11H14N6O2S/c1-3-7-4-13-10(20-7)6(2)15-11-14-5-8(17(18)19)9(12)16-11/h4-6H,3H2,1-2H3,(H3,12,14,15,16)
InChIKeyQFRYXNQQNLCSRD-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.16
Rot. Bonds5

About 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine

2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 71976838) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID71976838
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCCc1cnc(C(C)Nc2ncc([N+](=O)[O-])c(N)n2)s1
InChIInChI=1S/C11H14N6O2S/c1-3-7-4-13-10(20-7)6(2)15-11-14-5-8(17(18)19)9(12)16-11/h4-6H,3H2,1-2H3,(H3,12,14,15,16)
InChIKeyQFRYXNQQNLCSRD-UHFFFAOYSA-N
XLogP2.16
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-6-methoxy-3-nitropyridin-2-amine
CID 115682000
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-iodopyrimidin-2-amine
CID 104844066
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
CID 115681183
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114448693
2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide
CID 133276828
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554326
4-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-methylpyrimidine-4,6-diamine
CID 113387588
2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 133477506
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 71976838) is 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine is CCc1cnc(C(C)Nc2ncc([N+](=O)[O-])c(N)n2)s1.
What is the InChIKey of 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is QFRYXNQQNLCSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-3-7-4-13-10(20-7)6(2)15-11-14-5-8(17(18)19)9(12)16-11/h4-6H,3H2,1-2H3,(H3,12,14,15,16).
What are the key properties of 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 294.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 71976838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).