2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide

C13H17F5N4O2 — CID 137399055

IUPAC2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
SMILESCc1nc(N[C@@H](C)COC(F)F)ncc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C13H17F5N4O2/c1-7(6-24-11(14)15)21-12-20-5-9(8(2)22-12)10(23)19-4-3-13(16,17)18/h5,7,11H,3-4,6H2,1-2H3,(H,19,23)(H,20,21,22)/t7-/m0/s1
InChIKeyKTUGBVQIBCOQNM-ZETCQYMHSA-N
MW356.30 g/mol
LogP2.51
Rot. Bonds8

About 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide (PubChem CID 137399055) has the molecular formula C13H17F5N4O2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
PubChem CID137399055
Molecular FormulaC13H17F5N4O2
Molecular Weight356.30 g/mol
Exact Mass356.13
IUPAC Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
SMILESCc1nc(N[C@@H](C)COC(F)F)ncc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C13H17F5N4O2/c1-7(6-24-11(14)15)21-12-20-5-9(8(2)22-12)10(23)19-4-3-13(16,17)18/h5,7,11H,3-4,6H2,1-2H3,(H,19,23)(H,20,21,22)/t7-/m0/s1
InChIKeyKTUGBVQIBCOQNM-ZETCQYMHSA-N
XLogP2.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide (CID 137399055) is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide is Cc1nc(N[C@@H](C)COC(F)F)ncc1C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The InChIKey is KTUGBVQIBCOQNM-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17F5N4O2/c1-7(6-24-11(14)15)21-12-20-5-9(8(2)22-12)10(23)19-4-3-13(16,17)18/h5,7,11H,3-4,6H2,1-2H3,(H,19,23)(H,20,21,22)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide has a molecular weight of 356.30 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-methyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 137399055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).