3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol

C8H9F5N4O — CID 106179444

IUPAC3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
SMILESNc1cc(NCC(F)(F)CO)nc(C(F)(F)F)n1
InChIInChI=1S/C8H9F5N4O/c9-7(10,3-18)2-15-5-1-4(14)16-6(17-5)8(11,12)13/h1,18H,2-3H2,(H3,14,15,16,17)
InChIKeySECTWRDIBRRSQQ-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.12
Rot. Bonds4

About 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol

3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol (PubChem CID 106179444) has the molecular formula C8H9F5N4O and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
PubChem CID106179444
Molecular FormulaC8H9F5N4O
Molecular Weight272.18 g/mol
Exact Mass272.07
IUPAC Name3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
SMILESNc1cc(NCC(F)(F)CO)nc(C(F)(F)F)n1
InChIInChI=1S/C8H9F5N4O/c9-7(10,3-18)2-15-5-1-4(14)16-6(17-5)8(11,12)13/h1,18H,2-3H2,(H3,14,15,16,17)
InChIKeySECTWRDIBRRSQQ-UHFFFAOYSA-N
XLogP1.12
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol (CID 106179444) is 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol is Nc1cc(NCC(F)(F)CO)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is SECTWRDIBRRSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N4O/c9-7(10,3-18)2-15-5-1-4(14)16-6(17-5)8(11,12)13/h1,18H,2-3H2,(H3,14,15,16,17).
What are the key properties of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 272.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106179444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).