4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine

C16H14FN5O2 — CID 6539314

IUPAC4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
SMILESCc1[nH]c([N+](=O)[O-])c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H14FN5O2/c1-9-14(10(2)19-15(9)22(23)24)13-7-8-18-16(21-13)20-12-5-3-11(17)4-6-12/h3-8,19H,1-2H3,(H,18,20,21)
InChIKeyIJIHKBKIAXXWCC-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.88
Rot. Bonds4

About 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine

4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 6539314) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID6539314
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
SMILESCc1[nH]c([N+](=O)[O-])c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H14FN5O2/c1-9-14(10(2)19-15(9)22(23)24)13-7-8-18-16(21-13)20-12-5-3-11(17)4-6-12/h3-8,19H,1-2H3,(H,18,20,21)
InChIKeyIJIHKBKIAXXWCC-UHFFFAOYSA-N
XLogP3.88
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

PD-169316
CID 4712
5-Nitro-2-(4-pyridinyl)-1H-benzimidazole
CID 617535
6-Nitro-2-(pyridin-3-yl)-1H-benzimidazole
CID 617536
4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 6539305
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8b
CID 6539306
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8c
CID 6539307
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8g
CID 6539311
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8h
CID 6539312
4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539315
4-(5-bromo-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539316
(5,6-Dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(4-fluoro-phenyl)-amine
CID 13492279
2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine (CID 6539314) is 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine is Cc1[nH]c([N+](=O)[O-])c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is IJIHKBKIAXXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c1-9-14(10(2)19-15(9)22(23)24)13-7-8-18-16(21-13)20-12-5-3-11(17)4-6-12/h3-8,19H,1-2H3,(H,18,20,21).
What are the key properties of 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 327.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 6539314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).