4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C16H17N5O3 — CID 66504375

IUPAC4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCCC2)ncc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3/c1-11-14(10-17-16(18-11)20-7-2-3-8-20)15(22)19-12-5-4-6-13(9-12)21(23)24/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,22)
InChIKeySSUITKCVAPGXAG-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.55
Rot. Bonds4

About 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 66504375) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
PubChem CID66504375
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCCC2)ncc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3/c1-11-14(10-17-16(18-11)20-7-2-3-8-20)15(22)19-12-5-4-6-13(9-12)21(23)24/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,22)
InChIKeySSUITKCVAPGXAG-UHFFFAOYSA-N
XLogP2.55
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.55
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

4-methyl-2-morpholin-4-yl-N-(4-nitrophenyl)pyrimidine-5-carboxamide
CID 66504049
N-(3,4-difluorophenyl)-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 50795519
3-nitro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298793
4-amino-6-methyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235880
N-(4-hydroxyphenyl)-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66504155
4-methyl-N-(2-methyl-5-nitrophenyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504408
N-(3-fluorophenyl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504121
N-(3-ethylphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345557
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
4-methyl-2-morpholin-4-yl-N-phenylpyrimidine-5-carboxamide
CID 66504097
4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66504126

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 66504375) is 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is Cc1nc(N2CCCC2)ncc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is SSUITKCVAPGXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-11-14(10-17-16(18-11)20-7-2-3-8-20)15(22)19-12-5-4-6-13(9-12)21(23)24/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,22).
What are the key properties of 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-nitrophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 66504375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).