6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine

C30H39ClF4N6O4 — CID 159117976

IUPAC6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine
SMILESC.C.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(=O)n(CC(F)F)c(=O)[nH]1)c1ccccc1.O=c1cc(Cl)[nH]c(=O)n1CC(F)F
InChIInChI=1S/C14H15F2N3O2.C8H11N.C6H5ClF2N2O2.2CH4/c1-9(10-5-3-2-4-6-10)17-12-7-13(20)19(8-11(15)16)14(21)18-12;1-7(9)8-5-3-2-4-6-8;7-3-1-5(12)11(2-4(8)9)6(13)10-3;;/h2-7,9,11,17H,8H2,1H3,(H,18,21);2-7H,9H2,1H3;1,4H,2H2,(H,10,13);2*1H4/t9-;7-;;;/m00.../s1
InChIKeyKFIAPNOVCLDSCR-FJTGWAPSSA-N
MW659.13 g/mol
LogP5.41
Rot. Bonds8

About 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine

6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine (PubChem CID 159117976) has the molecular formula C30H39ClF4N6O4 and a molecular weight of 659.13 g/mol. Its IUPAC name is 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine
PubChem CID159117976
Molecular FormulaC30H39ClF4N6O4
Molecular Weight659.13 g/mol
Exact Mass658.27
IUPAC Name6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine
SMILESC.C.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(=O)n(CC(F)F)c(=O)[nH]1)c1ccccc1.O=c1cc(Cl)[nH]c(=O)n1CC(F)F
InChIInChI=1S/C14H15F2N3O2.C8H11N.C6H5ClF2N2O2.2CH4/c1-9(10-5-3-2-4-6-10)17-12-7-13(20)19(8-11(15)16)14(21)18-12;1-7(9)8-5-3-2-4-6-8;7-3-1-5(12)11(2-4(8)9)6(13)10-3;;/h2-7,9,11,17H,8H2,1H3,(H,18,21);2-7H,9H2,1H3;1,4H,2H2,(H,10,13);2*1H4/t9-;7-;;;/m00.../s1
InChIKeyKFIAPNOVCLDSCR-FJTGWAPSSA-N
XLogP5.41
TPSA147.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.13
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine with MolForge

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Related Compounds

6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine
CID 159016681
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(1-phenylethyl)acetamide
CID 113195349
(1R)-N-[1-(4-fluorophenyl)ethyl]-1-phenylethanamine
CID 78956090
fluorobenzene;2-hydroxyacetic acid;1-phenylethanamine
CID 173397063
ethane;(1R)-1-phenylethanamine
CID 142977390
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
3,5-difluoro-N-(1-phenylethyl)aniline
CID 43195985
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755948
1,3-dimethyl-6-(1-phenylethylamino)pyrimidine-2,4-dione
CID 2865923
methanol;molecular fluorine;1-phenylethanamine;hydrate
CID 144635435
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
3-propan-2-yl-6-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-1H-pyrimidine-2,4-dione
CID 163377856

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine?
The IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine (CID 159117976) is 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine.
What is the SMILES notation for 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine?
The canonical SMILES for 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine is C.C.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(=O)n(CC(F)F)c(=O)[nH]1)c1ccccc1.O=c1cc(Cl)[nH]c(=O)n1CC(F)F.
What is the InChIKey of 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine?
The InChIKey is KFIAPNOVCLDSCR-FJTGWAPSSA-N. The full InChI is InChI=1S/C14H15F2N3O2.C8H11N.C6H5ClF2N2O2.2CH4/c1-9(10-5-3-2-4-6-10)17-12-7-13(20)19(8-11(15)16)14(21)18-12;1-7(9)8-5-3-2-4-6-8;7-3-1-5(12)11(2-4(8)9)6(13)10-3;;/h2-7,9,11,17H,8H2,1H3,(H,18,21);2-7H,9H2,1H3;1,4H,2H2,(H,10,13);2*1H4/t9-;7-;;;/m00.../s1.
What are the key properties of 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine?
6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine has a molecular weight of 659.13 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine is sourced from PubChem (CID 159117976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).