N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

C19H24ClFN6O3 — CID 121332240

IUPACN-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C19H23FN6O3.ClH/c1-3-4-13-10-18(25-8-7-15(11-25)21-12(2)27)24-19(22-13)23-14-5-6-16(20)17(9-14)26(28)29;/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,23,24);1H
InChIKeyIEGYVAMUNWZOCP-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.36
Rot. Bonds7

About N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 121332240) has the molecular formula C19H24ClFN6O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID121332240
Molecular FormulaC19H24ClFN6O3
Molecular Weight438.89 g/mol
Exact Mass438.16
IUPAC NameN-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C19H23FN6O3.ClH/c1-3-4-13-10-18(25-8-7-15(11-25)21-12(2)27)24-19(22-13)23-14-5-6-16(20)17(9-14)26(28)29;/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,23,24);1H
InChIKeyIEGYVAMUNWZOCP-UHFFFAOYSA-N
XLogP3.36
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(3S)-1-[2-(4-fluoro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 142767264
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 121292682
N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332116
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 121332247
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332227
4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 140625428
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
CID 121292792

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 121332240) is N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is IEGYVAMUNWZOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3.ClH/c1-3-4-13-10-18(25-8-7-15(11-25)21-12(2)27)24-19(22-13)23-14-5-6-16(20)17(9-14)26(28)29;/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,23,24);1H.
What are the key properties of N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 438.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 121332240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).