N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine

C12H12ClN5O2 — CID 103278956

IUPACN'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCCNc1nccc(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12ClN5O2/c13-9-2-1-8(7-11(9)18(19)20)10-3-5-15-12(17-10)16-6-4-14/h1-3,5,7H,4,6,14H2,(H,15,16,17)
InChIKeyAPCZAGRFIBCFRY-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.08
Rot. Bonds5

About N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine

N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 103278956) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID103278956
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC NameN'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCCNc1nccc(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12ClN5O2/c13-9-2-1-8(7-11(9)18(19)20)10-3-5-15-12(17-10)16-6-4-14/h1-3,5,7H,4,6,14H2,(H,15,16,17)
InChIKeyAPCZAGRFIBCFRY-UHFFFAOYSA-N
XLogP2.08
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 103278920
4-(3-chloro-4-fluorophenyl)-N-propylpyrimidin-2-amine
CID 113324799
N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine
CID 10247713
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
CID 19827449
2,6-bis(3,4-dichlorophenyl)-3-nitropyridine
CID 133087521
N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine
CID 160549564
N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 46227556
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 46172980
N'-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 107355309
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide
CID 22143025

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 103278956) is N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine is NCCNc1nccc(-c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is APCZAGRFIBCFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c13-9-2-1-8(7-11(9)18(19)20)10-3-5-15-12(17-10)16-6-4-14/h1-3,5,7H,4,6,14H2,(H,15,16,17).
What are the key properties of N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 293.71 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-3-nitrophenyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 103278956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).