(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide

C31H39FN4O5 — CID 166005919

IUPAC(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide
SMILESCCC1(CC)C[C@H](C2C(=O)NC(N)=NC2(C)C)c2cc(C(=O)N[C@H]3c4cc(F)ccc4OC(C)(C)[C@@H]3O)ccc2O1
InChIInChI=1S/C31H39FN4O5/c1-7-31(8-2)15-20(23-27(39)35-28(33)36-29(23,3)4)18-13-16(9-11-21(18)41-31)26(38)34-24-19-14-17(32)10-12-22(19)40-30(5,6)25(24)37/h9-14,20,23-25,37H,7-8,15H2,1-6H3,(H,34,38)(H3,33,35,36,39)/t20-,23?,24-,25+/m0/s1
InChIKeyZSDORKCYBBIYTI-HTIDIIIKSA-N
MW566.67 g/mol
LogP4.09
Rot. Bonds5

About (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide

(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide (PubChem CID 166005919) has the molecular formula C31H39FN4O5 and a molecular weight of 566.67 g/mol. Its IUPAC name is (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide
PubChem CID166005919
Molecular FormulaC31H39FN4O5
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide
SMILESCCC1(CC)C[C@H](C2C(=O)NC(N)=NC2(C)C)c2cc(C(=O)N[C@H]3c4cc(F)ccc4OC(C)(C)[C@@H]3O)ccc2O1
InChIInChI=1S/C31H39FN4O5/c1-7-31(8-2)15-20(23-27(39)35-28(33)36-29(23,3)4)18-13-16(9-11-21(18)41-31)26(38)34-24-19-14-17(32)10-12-22(19)40-30(5,6)25(24)37/h9-14,20,23-25,37H,7-8,15H2,1-6H3,(H,34,38)(H3,33,35,36,39)/t20-,23?,24-,25+/m0/s1
InChIKeyZSDORKCYBBIYTI-HTIDIIIKSA-N
XLogP4.09
TPSA135.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide (CID 166005919) is (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide is CCC1(CC)C[C@H](C2C(=O)NC(N)=NC2(C)C)c2cc(C(=O)N[C@H]3c4cc(F)ccc4OC(C)(C)[C@@H]3O)ccc2O1.
What is the InChIKey of (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide?
The InChIKey is ZSDORKCYBBIYTI-HTIDIIIKSA-N. The full InChI is InChI=1S/C31H39FN4O5/c1-7-31(8-2)15-20(23-27(39)35-28(33)36-29(23,3)4)18-13-16(9-11-21(18)41-31)26(38)34-24-19-14-17(32)10-12-22(19)40-30(5,6)25(24)37/h9-14,20,23-25,37H,7-8,15H2,1-6H3,(H,34,38)(H3,33,35,36,39)/t20-,23?,24-,25+/m0/s1.
What are the key properties of (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide?
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide has a molecular weight of 566.67 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 166005919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).