2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine

C8H8Cl2N4O2 — CID 106195519

IUPAC2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
SMILESC=C(Cl)CNc1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8Cl2N4O2/c1-4(9)3-11-7-6(14(15)16)5(2)12-8(10)13-7/h1,3H2,2H3,(H,11,12,13)
InChIKeyNIIBHLCGRXWWPW-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.51
Rot. Bonds4

About 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine

2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine (PubChem CID 106195519) has the molecular formula C8H8Cl2N4O2 and a molecular weight of 263.08 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
PubChem CID106195519
Molecular FormulaC8H8Cl2N4O2
Molecular Weight263.08 g/mol
Exact Mass262.00
IUPAC Name2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
SMILESC=C(Cl)CNc1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8Cl2N4O2/c1-4(9)3-11-7-6(14(15)16)5(2)12-8(10)13-7/h1,3H2,2H3,(H,11,12,13)
InChIKeyNIIBHLCGRXWWPW-UHFFFAOYSA-N
XLogP2.51
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.51
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

1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 114043161
2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
CID 114169494
N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
CID 115637328
3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143702
2-chloro-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043254
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193078
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 114043208
2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine (CID 106195519) is 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine is C=C(Cl)CNc1nc(Cl)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine?
The InChIKey is NIIBHLCGRXWWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4O2/c1-4(9)3-11-7-6(14(15)16)5(2)12-8(10)13-7/h1,3H2,2H3,(H,11,12,13).
What are the key properties of 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine?
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine has a molecular weight of 263.08 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 106195519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).