4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride

C20H29Cl2FN6O2 — CID 121332076

IUPAC4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
SMILESCCCCc1cc(N2CCC(NCC)C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1.Cl.Cl
InChIInChI=1S/C20H27FN6O2.2ClH/c1-3-5-6-14-12-19(26-10-9-16(13-26)22-4-2)25-20(23-14)24-15-7-8-17(21)18(11-15)27(28)29;;/h7-8,11-12,16,22H,3-6,9-10,13H2,1-2H3,(H,23,24,25);2*1H
InChIKeySZZNEBXMLMSOAV-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.64
Rot. Bonds9

About 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride

4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride (PubChem CID 121332076) has the molecular formula C20H29Cl2FN6O2 and a molecular weight of 475.40 g/mol. Its IUPAC name is 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
PubChem CID121332076
Molecular FormulaC20H29Cl2FN6O2
Molecular Weight475.40 g/mol
Exact Mass474.17
IUPAC Name4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
SMILESCCCCc1cc(N2CCC(NCC)C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1.Cl.Cl
InChIInChI=1S/C20H27FN6O2.2ClH/c1-3-5-6-14-12-19(26-10-9-16(13-26)22-4-2)25-20(23-14)24-15-7-8-17(21)18(11-15)27(28)29;;/h7-8,11-12,16,22H,3-6,9-10,13H2,1-2H3,(H,23,24,25);2*1H
InChIKeySZZNEBXMLMSOAV-UHFFFAOYSA-N
XLogP4.64
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.64
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-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
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
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
CID 121292792
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
4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 140625428
N-[(3S)-1-[2-(4-fluoro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 142767264
3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 140626276
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
CID 121292857
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332227

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride (CID 121332076) is 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride is CCCCc1cc(N2CCC(NCC)C2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1.Cl.Cl.
What is the InChIKey of 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
The InChIKey is SZZNEBXMLMSOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2.2ClH/c1-3-5-6-14-12-19(26-10-9-16(13-26)22-4-2)25-20(23-14)24-15-7-8-17(21)18(11-15)27(28)29;;/h7-8,11-12,16,22H,3-6,9-10,13H2,1-2H3,(H,23,24,25);2*1H.
What are the key properties of 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride has a molecular weight of 475.40 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 121332076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).