5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

C7H7ClF3N3O2 — CID 136790772

IUPAC5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)(F)F)c1Cl
InChIInChI=1S/C7H7ClF3N3O2/c8-4-5(13-2-14-6(4)16)12-1-3(15)7(9,10)11/h2-3,15H,1H2,(H2,12,13,14,16)
InChIKeyBXXDCWHFOZAQGJ-UHFFFAOYSA-N
MW257.60 g/mol
LogP0.76
Rot. Bonds3

About 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790772) has the molecular formula C7H7ClF3N3O2 and a molecular weight of 257.60 g/mol. Its IUPAC name is 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790772
Molecular FormulaC7H7ClF3N3O2
Molecular Weight257.60 g/mol
Exact Mass257.02
IUPAC Name5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)(F)F)c1Cl
InChIInChI=1S/C7H7ClF3N3O2/c8-4-5(13-2-14-6(4)16)12-1-3(15)7(9,10)11/h2-3,15H,1H2,(H2,12,13,14,16)
InChIKeyBXXDCWHFOZAQGJ-UHFFFAOYSA-N
XLogP0.76
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.60
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737799
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790770
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790784
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136790785
5-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849689
5-chloro-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136932121
5-chloro-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973818
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-chloro-4-(2,3-dihydroxypropylamino)-1H-pyrimidin-6-one
CID 136976243

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790772) is 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is BXXDCWHFOZAQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O2/c8-4-5(13-2-14-6(4)16)12-1-3(15)7(9,10)11/h2-3,15H,1H2,(H2,12,13,14,16).
What are the key properties of 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 257.60 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).