methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate

C14H21N5O4 — CID 23487634

IUPACmethyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(NC(C)C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N5O4/c1-9(2)17-12-11(19(21)22)13(16-8-15-12)18-6-4-10(5-7-18)14(20)23-3/h8-10H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyTZGMZCZXDTVZSI-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.59
Rot. Bonds5

About methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23487634) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23487634
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Namemethyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(NC(C)C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N5O4/c1-9(2)17-12-11(19(21)22)13(16-8-15-12)18-6-4-10(5-7-18)14(20)23-3/h8-10H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyTZGMZCZXDTVZSI-UHFFFAOYSA-N
XLogP1.59
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
6-(4-methylpiperidin-1-yl)-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 23487487
methyl 1-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19135716
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492722
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 23487634) is methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(NC(C)C)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is TZGMZCZXDTVZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-9(2)17-12-11(19(21)22)13(16-8-15-12)18-6-4-10(5-7-18)14(20)23-3/h8-10H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23487634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).