2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C19H26N6O3 — CID 7463225

IUPAC2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H26N6O3/c1-4-28-15-7-5-14(6-8-15)21-18-16(25(26)27)17(20)22-19(23-18)24-10-12(2)9-13(3)11-24/h5-8,12-13H,4,9-11H2,1-3H3,(H3,20,21,22,23)/t12-,13+
InChIKeyILDJFMOHKRDJRP-BETUJISGSA-N
MW386.46 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 7463225) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID7463225
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H26N6O3/c1-4-28-15-7-5-14(6-8-15)21-18-16(25(26)27)17(20)22-19(23-18)24-10-12(2)9-13(3)11-24/h5-8,12-13H,4,9-11H2,1-3H3,(H3,20,21,22,23)/t12-,13+
InChIKeyILDJFMOHKRDJRP-BETUJISGSA-N
XLogP3.59
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 25352579
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3819173
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7523759
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 124762641

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 7463225) is 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCOc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ILDJFMOHKRDJRP-BETUJISGSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-4-28-15-7-5-14(6-8-15)21-18-16(25(26)27)17(20)22-19(23-18)24-10-12(2)9-13(3)11-24/h5-8,12-13H,4,9-11H2,1-3H3,(H3,20,21,22,23)/t12-,13+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 386.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 7463225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).