N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C16H20F3N5O — CID 129482289

IUPACN-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1ccnc1[C@@H](Nc1nccc(C(F)(F)F)n1)C1CCOCC1
InChIInChI=1S/C16H20F3N5O/c1-2-24-8-7-20-14(24)13(11-4-9-25-10-5-11)23-15-21-6-3-12(22-15)16(17,18)19/h3,6-8,11,13H,2,4-5,9-10H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyACCRKEPCEUQATR-ZDUSSCGKSA-N
MW355.36 g/mol
LogP3.29
Rot. Bonds5

About N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 129482289) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID129482289
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC NameN-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1ccnc1[C@@H](Nc1nccc(C(F)(F)F)n1)C1CCOCC1
InChIInChI=1S/C16H20F3N5O/c1-2-24-8-7-20-14(24)13(11-4-9-25-10-5-11)23-15-21-6-3-12(22-15)16(17,18)19/h3,6-8,11,13H,2,4-5,9-10H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyACCRKEPCEUQATR-ZDUSSCGKSA-N
XLogP3.29
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 129482289) is N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is CCn1ccnc1[C@@H](Nc1nccc(C(F)(F)F)n1)C1CCOCC1.
What is the InChIKey of N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ACCRKEPCEUQATR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-2-24-8-7-20-14(24)13(11-4-9-25-10-5-11)23-15-21-6-3-12(22-15)16(17,18)19/h3,6-8,11,13H,2,4-5,9-10H2,1H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 355.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 129482289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).