N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

C15H17ClN4O5 — CID 22537305

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCOc1cc(OC)c(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H17ClN4O5/c1-8(2)25-15-13(20(21)22)14(17-7-18-15)19-10-5-9(16)11(23-3)6-12(10)24-4/h5-8H,1-4H3,(H,17,18,19)
InChIKeyFRXBLFXSWBSMJS-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.59
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 22537305) has the molecular formula C15H17ClN4O5 and a molecular weight of 368.78 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
PubChem CID22537305
Molecular FormulaC15H17ClN4O5
Molecular Weight368.78 g/mol
Exact Mass368.09
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCOc1cc(OC)c(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H17ClN4O5/c1-8(2)25-15-13(20(21)22)14(17-7-18-15)19-10-5-9(16)11(23-3)6-12(10)24-4/h5-8H,1-4H3,(H,17,18,19)
InChIKeyFRXBLFXSWBSMJS-UHFFFAOYSA-N
XLogP3.59
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23485135
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525814
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531105
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
N-(3-chloro-2-methylphenyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23484110
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492531

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (CID 22537305) is N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is COc1cc(OC)c(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is FRXBLFXSWBSMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O5/c1-8(2)25-15-13(20(21)22)14(17-7-18-15)19-10-5-9(16)11(23-3)6-12(10)24-4/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 368.78 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 22537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).