6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine

C13H13ClN4O3 — CID 62100522

IUPAC6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
SMILESCC(C)Oc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-8(2)21-10-5-3-9(4-6-10)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyFZUADUYEEVJUCC-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.57
Rot. Bonds5

About 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine

6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine (PubChem CID 62100522) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
PubChem CID62100522
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
SMILESCC(C)Oc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-8(2)21-10-5-3-9(4-6-10)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyFZUADUYEEVJUCC-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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

6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
CID 80757754
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
CID 86615745
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine (CID 62100522) is 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine is CC(C)Oc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
The InChIKey is FZUADUYEEVJUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8(2)21-10-5-3-9(4-6-10)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-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 62100522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).