3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide

C26H31FN4O3 — CID 166705915

IUPAC3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2cc(F)cc(CN3C(=O)CC(C)(C)N=C3N)c2)c2ccccc2OC1(C)C
InChIInChI=1S/C26H31FN4O3/c1-15-22(19-8-6-7-9-20(19)34-26(15,4)5)29-23(33)17-10-16(11-18(27)12-17)14-31-21(32)13-25(2,3)30-24(31)28/h6-12,15,22H,13-14H2,1-5H3,(H2,28,30)(H,29,33)/t15-,22-/m0/s1
InChIKeyZAGCPSZFIBQVKS-NYHFZMIOSA-N
MW466.56 g/mol
LogP3.93
Rot. Bonds4

About 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide

3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 166705915) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID166705915
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2cc(F)cc(CN3C(=O)CC(C)(C)N=C3N)c2)c2ccccc2OC1(C)C
InChIInChI=1S/C26H31FN4O3/c1-15-22(19-8-6-7-9-20(19)34-26(15,4)5)29-23(33)17-10-16(11-18(27)12-17)14-31-21(32)13-25(2,3)30-24(31)28/h6-12,15,22H,13-14H2,1-5H3,(H2,28,30)(H,29,33)/t15-,22-/m0/s1
InChIKeyZAGCPSZFIBQVKS-NYHFZMIOSA-N
XLogP3.93
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 166705783
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-4-carboxamide
CID 166707503
3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide
CID 166705576
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
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705737
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705626
3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
CID 78165259
(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 163222602
(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 130357359
3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
CID 78165022
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide;pyridine
CID 164865014
(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 164864952

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 166705915) is 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide is C[C@H]1[C@H](NC(=O)c2cc(F)cc(CN3C(=O)CC(C)(C)N=C3N)c2)c2ccccc2OC1(C)C.
What is the InChIKey of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is ZAGCPSZFIBQVKS-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-15-22(19-8-6-7-9-20(19)34-26(15,4)5)29-23(33)17-10-16(11-18(27)12-17)14-31-21(32)13-25(2,3)30-24(31)28/h6-12,15,22H,13-14H2,1-5H3,(H2,28,30)(H,29,33)/t15-,22-/m0/s1.
What are the key properties of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 466.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 166705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).