6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine

C13H13ClN4O3 — CID 66196435

IUPAC6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(C(C)Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-8(9-3-5-10(21-2)6-4-9)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyAKWUVEVAPLGUCY-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.22
Rot. Bonds5

About 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine

6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 66196435) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
PubChem CID66196435
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(C(C)Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-8(9-3-5-10(21-2)6-4-9)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyAKWUVEVAPLGUCY-UHFFFAOYSA-N
XLogP3.22
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

5-chloro-N-[1-(4-methoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 15916528
6-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114182515
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
N-[1-(4-methoxyphenyl)ethyl]-2-nitropyridin-3-amine
CID 115597004
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine (CID 66196435) is 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine is COc1ccc(C(C)Nc2ncnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?
The InChIKey is AKWUVEVAPLGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8(9-3-5-10(21-2)6-4-9)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 66196435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).