N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine

C7H7ClN4O2 — CID 104626082

IUPACN-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
SMILESC=C(Cl)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C7H7ClN4O2/c1-5(8)2-9-7-10-3-6(4-11-7)12(13)14/h3-4H,1-2H2,(H,9,10,11)
InChIKeyRTTHQFRSBRSMKN-UHFFFAOYSA-N
MW214.61 g/mol
LogP1.55
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine

N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine (PubChem CID 104626082) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
PubChem CID104626082
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC NameN-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
SMILESC=C(Cl)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C7H7ClN4O2/c1-5(8)2-9-7-10-3-6(4-11-7)12(13)14/h3-4H,1-2H2,(H,9,10,11)
InChIKeyRTTHQFRSBRSMKN-UHFFFAOYSA-N
XLogP1.55
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]acetamide
CID 114162578
2-hydroxy-3-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 106170845
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine (CID 104626082) is N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine is C=C(Cl)CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine?
The InChIKey is RTTHQFRSBRSMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O2/c1-5(8)2-9-7-10-3-6(4-11-7)12(13)14/h3-4H,1-2H2,(H,9,10,11).
What are the key properties of N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine?
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine has a molecular weight of 214.61 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 104626082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).