2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

C20H29N7O3 — CID 51699933

IUPAC2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1)N(C)C
InChIInChI=1S/C20H29N7O3/c1-25(2)15(14-9-5-6-10-16(14)30-3)13-22-20-23-18(21)17(27(28)29)19(24-20)26-11-7-4-8-12-26/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3,(H3,21,22,23,24)/t15-/m1/s1
InChIKeyVEKJVHAQJYRCPK-OAHLLOKOSA-N
MW415.50 g/mol
LogP2.68
Rot. Bonds8

About 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 51699933) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID51699933
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1)N(C)C
InChIInChI=1S/C20H29N7O3/c1-25(2)15(14-9-5-6-10-16(14)30-3)13-22-20-23-18(21)17(27(28)29)19(24-20)26-11-7-4-8-12-26/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3,(H3,21,22,23,24)/t15-/m1/s1
InChIKeyVEKJVHAQJYRCPK-OAHLLOKOSA-N
XLogP2.68
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3839064
6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
CID 3804247
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
CID 7529349
2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
CID 7529917
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3827949
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
CID 42909444
6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 3460003

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 51699933) is 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1)N(C)C.
What is the InChIKey of 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is VEKJVHAQJYRCPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-25(2)15(14-9-5-6-10-16(14)30-3)13-22-20-23-18(21)17(27(28)29)19(24-20)26-11-7-4-8-12-26/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3,(H3,21,22,23,24)/t15-/m1/s1.
What are the key properties of 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 415.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 51699933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).