2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol

C12H13ClN6O3 — CID 4660436

IUPAC2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O3/c13-7-2-1-3-8(6-7)16-12-17-10(14)9(19(21)22)11(18-12)15-4-5-20/h1-3,6,20H,4-5H2,(H4,14,15,16,17,18)
InChIKeyTZLRGFTYOCMVES-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.77
Rot. Bonds6

About 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 4660436) has the molecular formula C12H13ClN6O3 and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID4660436
Molecular FormulaC12H13ClN6O3
Molecular Weight324.73 g/mol
Exact Mass324.07
IUPAC Name2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O3/c13-7-2-1-3-8(6-7)16-12-17-10(14)9(19(21)22)11(18-12)15-4-5-20/h1-3,6,20H,4-5H2,(H4,14,15,16,17,18)
InChIKeyTZLRGFTYOCMVES-UHFFFAOYSA-N
XLogP1.77
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.77
H-Bond Donors ≤ 54
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

N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3392161
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 64
CID 51049529
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003
2-[[6-Amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 3709524
4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3773800
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 52
CID 51049526
6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 304
CID 51049554
6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 305
CID 51049555

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 4660436) is 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol is Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is TZLRGFTYOCMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O3/c13-7-2-1-3-8(6-7)16-12-17-10(14)9(19(21)22)11(18-12)15-4-5-20/h1-3,6,20H,4-5H2,(H4,14,15,16,17,18).
What are the key properties of 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 324.73 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 4660436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).