4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride

C20H30Cl2N6O2 — CID 121332158

IUPAC4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
SMILESCCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1.Cl.Cl
InChIInChI=1S/C20H28N6O2.2ClH/c1-4-5-6-15-12-19(25-10-9-17(13-25)21-3)24-20(22-15)23-16-8-7-14(2)18(11-16)26(27)28;;/h7-8,11-12,17,21H,4-6,9-10,13H2,1-3H3,(H,22,23,24);2*1H/t17-;;/m0../s1
InChIKeyDBPGJACTVBVWMJ-RMRYJAPISA-N
MW457.41 g/mol
LogP4.42
Rot. Bonds8

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

4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride (PubChem CID 121332158) has the molecular formula C20H30Cl2N6O2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
PubChem CID121332158
Molecular FormulaC20H30Cl2N6O2
Molecular Weight457.41 g/mol
Exact Mass456.18
IUPAC Name4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
SMILESCCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1.Cl.Cl
InChIInChI=1S/C20H28N6O2.2ClH/c1-4-5-6-15-12-19(25-10-9-17(13-25)21-3)24-20(22-15)23-16-8-7-14(2)18(11-16)26(27)28;;/h7-8,11-12,17,21H,4-6,9-10,13H2,1-3H3,(H,22,23,24);2*1H/t17-;;/m0../s1
InChIKeyDBPGJACTVBVWMJ-RMRYJAPISA-N
XLogP4.42
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.42
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'}

Analyze 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
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
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110
2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321
1-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 121292661
1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 140625407
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 121332331
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride (CID 121332158) is 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride is CCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1.Cl.Cl.
What is the InChIKey of 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
The InChIKey is DBPGJACTVBVWMJ-RMRYJAPISA-N. The full InChI is InChI=1S/C20H28N6O2.2ClH/c1-4-5-6-15-12-19(25-10-9-17(13-25)21-3)24-20(22-15)23-16-8-7-14(2)18(11-16)26(27)28;;/h7-8,11-12,17,21H,4-6,9-10,13H2,1-3H3,(H,22,23,24);2*1H/t17-;;/m0../s1.
What are the key properties of 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride?
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride has a molecular weight of 457.41 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 121332158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).