1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol

C12H17N5O3 — CID 134010437

IUPAC1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
SMILESO=[N+]([O-])c1cnc(N2CCCC(O)C2)nc1NC1CC1
InChIInChI=1S/C12H17N5O3/c18-9-2-1-5-16(7-9)12-13-6-10(17(19)20)11(15-12)14-8-3-4-8/h6,8-9,18H,1-5,7H2,(H,13,14,15)
InChIKeyQLXDNKUBXIRZJW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.92
Rot. Bonds4

About 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol

1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol (PubChem CID 134010437) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
PubChem CID134010437
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
SMILESO=[N+]([O-])c1cnc(N2CCCC(O)C2)nc1NC1CC1
InChIInChI=1S/C12H17N5O3/c18-9-2-1-5-16(7-9)12-13-6-10(17(19)20)11(15-12)14-8-3-4-8/h6,8-9,18H,1-5,7H2,(H,13,14,15)
InChIKeyQLXDNKUBXIRZJW-UHFFFAOYSA-N
XLogP0.92
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.92
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'}

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Related Compounds

ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541
2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine
CID 100899595
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 94438287
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidin-3-ol
CID 106750060
1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 122051004
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
1-(6-hydrazinyl-3-nitro-2-pyridinyl)piperidin-3-ol
CID 80906785
N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 55988292
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol (CID 134010437) is 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol is O=[N+]([O-])c1cnc(N2CCCC(O)C2)nc1NC1CC1.
What is the InChIKey of 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol?
The InChIKey is QLXDNKUBXIRZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-9-2-1-5-16(7-9)12-13-6-10(17(19)20)11(15-12)14-8-3-4-8/h6,8-9,18H,1-5,7H2,(H,13,14,15).
What are the key properties of 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol?
1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol has a molecular weight of 279.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 134010437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).