6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine

C16H11ClN4O3 — CID 23477421

IUPAC6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H11ClN4O3/c17-15-14(21(22)23)16(19-10-18-15)20-11-6-8-13(9-7-11)24-12-4-2-1-3-5-12/h1-10H,(H,18,19,20)
InChIKeyJJZWKVDKOCVOHG-UHFFFAOYSA-N
MW342.74 g/mol
LogP4.57
Rot. Bonds5

About 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine

6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 23477421) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID23477421
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H11ClN4O3/c17-15-14(21(22)23)16(19-10-18-15)20-11-6-8-13(9-7-11)24-12-4-2-1-3-5-12/h1-10H,(H,18,19,20)
InChIKeyJJZWKVDKOCVOHG-UHFFFAOYSA-N
XLogP4.57
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 54.57
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

5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22531383
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine (CID 23477421) is 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is JJZWKVDKOCVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-15-14(21(22)23)16(19-10-18-15)20-11-6-8-13(9-7-11)24-12-4-2-1-3-5-12/h1-10H,(H,18,19,20).
What are the key properties of 6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 342.74 g/mol, XLogP of 4.57, 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-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23477421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).