2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid

C21H22N4O4 — CID 21293365

IUPAC2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCc2ccccc2)C(N)=N1
InChIInChI=1S/C21H22N4O4/c1-14-18(20(26)27)19(16-10-5-11-17(13-16)25(28)29)24(21(22)23-14)12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,19H,6,9,12H2,1H3,(H2,22,23)(H,26,27)
InChIKeyMIDGSMSCWYULNJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.26
Rot. Bonds7

About 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid

2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid (PubChem CID 21293365) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid
PubChem CID21293365
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCc2ccccc2)C(N)=N1
InChIInChI=1S/C21H22N4O4/c1-14-18(20(26)27)19(16-10-5-11-17(13-16)25(28)29)24(21(22)23-14)12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,19H,6,9,12H2,1H3,(H2,22,23)(H,26,27)
InChIKeyMIDGSMSCWYULNJ-UHFFFAOYSA-N
XLogP3.26
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid (CID 21293365) is 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCc2ccccc2)C(N)=N1.
What is the InChIKey of 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid?
The InChIKey is MIDGSMSCWYULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-18(20(26)27)19(16-10-5-11-17(13-16)25(28)29)24(21(22)23-14)12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,19H,6,9,12H2,1H3,(H2,22,23)(H,26,27).
What are the key properties of 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid?
2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4-(3-nitrophenyl)-3-(3-phenylpropyl)-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21293365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).