2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine

C14H17ClN6O3 — CID 86667882

IUPAC2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
SMILESCC[C@H](c1nnco1)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H17ClN6O3/c1-2-10(13-19-17-8-24-13)20(9-5-3-4-6-9)12-11(21(22)23)7-16-14(15)18-12/h7-10H,2-6H2,1H3/t10-/m1/s1
InChIKeySALDEJPTTOTGON-SNVBAGLBSA-N
MW352.78 g/mol
LogP3.32
Rot. Bonds6

About 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine

2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine (PubChem CID 86667882) has the molecular formula C14H17ClN6O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
PubChem CID86667882
Molecular FormulaC14H17ClN6O3
Molecular Weight352.78 g/mol
Exact Mass352.11
IUPAC Name2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
SMILESCC[C@H](c1nnco1)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H17ClN6O3/c1-2-10(13-19-17-8-24-13)20(9-5-3-4-6-9)12-11(21(22)23)7-16-14(15)18-12/h7-10H,2-6H2,1H3/t10-/m1/s1
InChIKeySALDEJPTTOTGON-SNVBAGLBSA-N
XLogP3.32
TPSA111.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine (CID 86667882) is 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine is CC[C@H](c1nnco1)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
The InChIKey is SALDEJPTTOTGON-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN6O3/c1-2-10(13-19-17-8-24-13)20(9-5-3-4-6-9)12-11(21(22)23)7-16-14(15)18-12/h7-10H,2-6H2,1H3/t10-/m1/s1.
What are the key properties of 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine has a molecular weight of 352.78 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 86667882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).