6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C16H17F3N4O2 — CID 126430229

IUPAC6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)cc([C@H]2CCOC2)n1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)25-13-4-2-1-3-10(13)8-21-14-7-12(22-15(20)23-14)11-5-6-24-9-11/h1-4,7,11H,5-6,8-9H2,(H3,20,21,22,23)/t11-/m0/s1
InChIKeyBKJOIDVDZCGZOR-NSHDSACASA-N
MW354.33 g/mol
LogP3.07
Rot. Bonds5

About 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 126430229) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID126430229
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)cc([C@H]2CCOC2)n1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)25-13-4-2-1-3-10(13)8-21-14-7-12(22-15(20)23-14)11-5-6-24-9-11/h1-4,7,11H,5-6,8-9H2,(H3,20,21,22,23)/t11-/m0/s1
InChIKeyBKJOIDVDZCGZOR-NSHDSACASA-N
XLogP3.07
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 126430229) is 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2OC(F)(F)F)cc([C@H]2CCOC2)n1.
What is the InChIKey of 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is BKJOIDVDZCGZOR-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)25-13-4-2-1-3-10(13)8-21-14-7-12(22-15(20)23-14)11-5-6-24-9-11/h1-4,7,11H,5-6,8-9H2,(H3,20,21,22,23)/t11-/m0/s1.
What are the key properties of 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 354.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126430229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).