N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

C17H22F3N3O4 — CID 177356965

IUPACN-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(NC2CC[C@@](C)(COC)OC2OC)n1
InChIInChI=1S/C17H22F3N3O4/c1-5-8-26-13-9-12(17(18,19)20)22-15(23-13)21-11-6-7-16(2,10-24-3)27-14(11)25-4/h1,9,11,14H,6-8,10H2,2-4H3,(H,21,22,23)/t11?,14?,16-/m0/s1
InChIKeyOJZBELSHNAJYCF-INORYPFCSA-N
MW389.37 g/mol
LogP2.48
Rot. Bonds7

About N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 177356965) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID177356965
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC NameN-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(NC2CC[C@@](C)(COC)OC2OC)n1
InChIInChI=1S/C17H22F3N3O4/c1-5-8-26-13-9-12(17(18,19)20)22-15(23-13)21-11-6-7-16(2,10-24-3)27-14(11)25-4/h1,9,11,14H,6-8,10H2,2-4H3,(H,21,22,23)/t11?,14?,16-/m0/s1
InChIKeyOJZBELSHNAJYCF-INORYPFCSA-N
XLogP2.48
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (CID 177356965) is N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is C#CCOc1cc(C(F)(F)F)nc(NC2CC[C@@](C)(COC)OC2OC)n1.
What is the InChIKey of N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OJZBELSHNAJYCF-INORYPFCSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-5-8-26-13-9-12(17(18,19)20)22-15(23-13)21-11-6-7-16(2,10-24-3)27-14(11)25-4/h1,9,11,14H,6-8,10H2,2-4H3,(H,21,22,23)/t11?,14?,16-/m0/s1.
What are the key properties of N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 389.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 177356965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).