ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate

C18H20FN3O3 — CID 167974684

IUPACethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(N[C@H]2CC(C)(C)Oc3ccc(F)cc32)n1
InChIInChI=1S/C18H20FN3O3/c1-4-24-17(23)16-20-8-7-15(22-16)21-13-10-18(2,3)25-14-6-5-11(19)9-12(13)14/h5-9,13H,4,10H2,1-3H3,(H,20,21,22)/t13-/m0/s1
InChIKeyDDTOVDMXNGEIKG-ZDUSSCGKSA-N
MW345.37 g/mol
LogP3.51
Rot. Bonds4

About ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate

ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate (PubChem CID 167974684) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate
PubChem CID167974684
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Nameethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(N[C@H]2CC(C)(C)Oc3ccc(F)cc32)n1
InChIInChI=1S/C18H20FN3O3/c1-4-24-17(23)16-20-8-7-15(22-16)21-13-10-18(2,3)25-14-6-5-11(19)9-12(13)14/h5-9,13H,4,10H2,1-3H3,(H,20,21,22)/t13-/m0/s1
InChIKeyDDTOVDMXNGEIKG-ZDUSSCGKSA-N
XLogP3.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate with MolForge

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Related Compounds

6-fluoro-N-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81481079
(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
CID 174747498
2-(4-fluorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133166469
N-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-morpholin-4-ylacetamide
CID 136550892
(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 10888842
N'-ethylsulfonyl-N'-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetohydrazide
CID 67597790
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
1-(2-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 11609951
ethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]acetate
CID 81136675
1-propyl-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]urea
CID 100748872
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442055
1-[(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1H-indazol-4-yl)urea
CID 25264617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate (CID 167974684) is ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(N[C@H]2CC(C)(C)Oc3ccc(F)cc32)n1.
What is the InChIKey of ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate?
The InChIKey is DDTOVDMXNGEIKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-4-24-17(23)16-20-8-7-15(22-16)21-13-10-18(2,3)25-14-6-5-11(19)9-12(13)14/h5-9,13H,4,10H2,1-3H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate?
ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 167974684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).