N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide

C15H17ClFN5O2 — CID 118882456

IUPACN-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
SMILESCc1ocnc1C(=O)N[C@H]1CCC[C@@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H17ClFN5O2/c1-8-12(19-7-24-8)14(23)21-10-4-2-3-9(5-10)20-13-11(17)6-18-15(16)22-13/h6-7,9-10H,2-5H2,1H3,(H,21,23)(H,18,20,22)/t9-,10+/m1/s1
InChIKeyJEEQYGZMZXNCLO-ZJUUUORDSA-N
MW353.79 g/mol
LogP2.72
Rot. Bonds4

About N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide

N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 118882456) has the molecular formula C15H17ClFN5O2 and a molecular weight of 353.79 g/mol. Its IUPAC name is N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
PubChem CID118882456
Molecular FormulaC15H17ClFN5O2
Molecular Weight353.79 g/mol
Exact Mass353.11
IUPAC NameN-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
SMILESCc1ocnc1C(=O)N[C@H]1CCC[C@@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H17ClFN5O2/c1-8-12(19-7-24-8)14(23)21-10-4-2-3-9(5-10)20-13-11(17)6-18-15(16)22-13/h6-7,9-10H,2-5H2,1H3,(H,21,23)(H,18,20,22)/t9-,10+/m1/s1
InChIKeyJEEQYGZMZXNCLO-ZJUUUORDSA-N
XLogP2.72
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide (CID 118882456) is N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide is Cc1ocnc1C(=O)N[C@H]1CCC[C@@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is JEEQYGZMZXNCLO-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H17ClFN5O2/c1-8-12(19-7-24-8)14(23)21-10-4-2-3-9(5-10)20-13-11(17)6-18-15(16)22-13/h6-7,9-10H,2-5H2,1H3,(H,21,23)(H,18,20,22)/t9-,10+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide?
N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 353.79 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118882456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).