4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

C16H15N5O2 — CID 6539305

IUPAC4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESCc1c[nH]c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H15N5O2/c1-10-9-18-11(2)15(10)14-6-7-17-16(20-14)19-12-4-3-5-13(8-12)21(22)23/h3-9,18H,1-2H3,(H,17,19,20)
InChIKeySSICQSAEGWZCOO-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.74
Rot. Bonds4

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

4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 6539305) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID6539305
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESCc1c[nH]c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H15N5O2/c1-10-9-18-11(2)15(10)14-6-7-17-16(20-14)19-12-4-3-5-13(8-12)21(22)23/h3-9,18H,1-2H3,(H,17,19,20)
InChIKeySSICQSAEGWZCOO-UHFFFAOYSA-N
XLogP3.74
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine (CID 6539305) is 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is Cc1c[nH]c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is SSICQSAEGWZCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-10-9-18-11(2)15(10)14-6-7-17-16(20-14)19-12-4-3-5-13(8-12)21(22)23/h3-9,18H,1-2H3,(H,17,19,20).
What are the key properties of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 309.33 g/mol, XLogP of 3.74, 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-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 6539305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).