3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

C27H31F3N4O4 — CID 166705660

IUPAC3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC1(C)CC(=O)N(C(CC(F)(F)F)c2cccc(C(=O)N[C@@H]3c4ccccc4OC(C)(C)[C@H]3O)c2)C(N)=N1
InChIInChI=1S/C27H31F3N4O4/c1-25(2)14-20(35)34(24(31)33-25)18(13-27(28,29)30)15-8-7-9-16(12-15)23(37)32-21-17-10-5-6-11-19(17)38-26(3,4)22(21)36/h5-12,18,21-22,36H,13-14H2,1-4H3,(H2,31,33)(H,32,37)/t18?,21-,22+/m1/s1
InChIKeySHCDAGYUNDQZJP-YPFKAFGZSA-N
MW532.56 g/mol
LogP4.01
Rot. Bonds5

About 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 166705660) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID166705660
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC1(C)CC(=O)N(C(CC(F)(F)F)c2cccc(C(=O)N[C@@H]3c4ccccc4OC(C)(C)[C@H]3O)c2)C(N)=N1
InChIInChI=1S/C27H31F3N4O4/c1-25(2)14-20(35)34(24(31)33-25)18(13-27(28,29)30)15-8-7-9-16(12-15)23(37)32-21-17-10-5-6-11-19(17)38-26(3,4)22(21)36/h5-12,18,21-22,36H,13-14H2,1-4H3,(H2,31,33)(H,32,37)/t18?,21-,22+/m1/s1
InChIKeySHCDAGYUNDQZJP-YPFKAFGZSA-N
XLogP4.01
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 166705660) is 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is CC1(C)CC(=O)N(C(CC(F)(F)F)c2cccc(C(=O)N[C@@H]3c4ccccc4OC(C)(C)[C@H]3O)c2)C(N)=N1.
What is the InChIKey of 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is SHCDAGYUNDQZJP-YPFKAFGZSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-25(2)14-20(35)34(24(31)33-25)18(13-27(28,29)30)15-8-7-9-16(12-15)23(37)32-21-17-10-5-6-11-19(17)38-26(3,4)22(21)36/h5-12,18,21-22,36H,13-14H2,1-4H3,(H2,31,33)(H,32,37)/t18?,21-,22+/m1/s1.
What are the key properties of 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 532.56 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 166705660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).