4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine

C16H24N6O3 — CID 97010356

IUPAC4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCN([C@@H]3CCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C16H24N6O3/c23-22(24)14-9-17-16(20-15(14)18-11-1-2-11)19-12-3-6-21(7-4-12)13-5-8-25-10-13/h9,11-13H,1-8,10H2,(H2,17,18,19,20)/t13-/m1/s1
InChIKeyLGILSQLNFJDLPG-CYBMUJFWSA-N
MW348.41 g/mol
LogP1.62
Rot. Bonds6

About 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine

4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 97010356) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID97010356
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCN([C@@H]3CCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C16H24N6O3/c23-22(24)14-9-17-16(20-15(14)18-11-1-2-11)19-12-3-6-21(7-4-12)13-5-8-25-10-13/h9,11-13H,1-8,10H2,(H2,17,18,19,20)/t13-/m1/s1
InChIKeyLGILSQLNFJDLPG-CYBMUJFWSA-N
XLogP1.62
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.62
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 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
CID 142554665
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 135342259
3-nitro-N-[1-(oxolan-3-yl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-amine
CID 133421298
4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253410
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895
[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
N-[1-(oxolan-3-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133381110
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(3R)-oxolan-3-yl]piperazine
CID 97004799
5-chloro-4-N-[1-(oxolan-3-yl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 154741850

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 97010356) is 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NC2CCN([C@@H]3CCOC3)CC2)nc1NC1CC1.
What is the InChIKey of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is LGILSQLNFJDLPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N6O3/c23-22(24)14-9-17-16(20-15(14)18-11-1-2-11)19-12-3-6-21(7-4-12)13-5-8-25-10-13/h9,11-13H,1-8,10H2,(H2,17,18,19,20)/t13-/m1/s1.
What are the key properties of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 348.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 97010356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).