2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine

C17H28N6O2 — CID 52599420

IUPAC2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine
SMILESCN(C)[C@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)C1CCCCC1
InChIInChI=1S/C17H28N6O2/c1-22(2)14(12-6-4-3-5-7-12)10-18-17-19-11-15(23(24)25)16(21-17)20-13-8-9-13/h11-14H,3-10H2,1-2H3,(H2,18,19,20,21)/t14-/m1/s1
InChIKeyVNVPUBDZYBMAMA-CQSZACIVSA-N
MW348.45 g/mol
LogP2.88
Rot. Bonds8

About 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine

2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine (PubChem CID 52599420) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine
PubChem CID52599420
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine
SMILESCN(C)[C@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)C1CCCCC1
InChIInChI=1S/C17H28N6O2/c1-22(2)14(12-6-4-3-5-7-12)10-18-17-19-11-15(23(24)25)16(21-17)20-13-8-9-13/h11-14H,3-10H2,1-2H3,(H2,18,19,20,21)/t14-/m1/s1
InChIKeyVNVPUBDZYBMAMA-CQSZACIVSA-N
XLogP2.88
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.88
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 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 51964330
[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895
2-N-cyclooctyl-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80771600
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
6-chloro-N-cyclohexyl-3-nitropyridin-2-amine
CID 43152693
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
CID 52948120
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
2-(2-aminopropylamino)-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 70981953
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine (CID 52599420) is 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine is CN(C)[C@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)C1CCCCC1.
What is the InChIKey of 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is VNVPUBDZYBMAMA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-22(2)14(12-6-4-3-5-7-12)10-18-17-19-11-15(23(24)25)16(21-17)20-13-8-9-13/h11-14H,3-10H2,1-2H3,(H2,18,19,20,21)/t14-/m1/s1.
What are the key properties of 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine?
2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 348.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52599420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).