3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide

C25H29BrN4O3 — CID 166705771

IUPAC3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CCOc4ccc(Br)cc43)c2)C(N)=N1
InChIInChI=1S/C25H29BrN4O3/c1-3-25(4-2)14-22(31)30(24(27)29-25)15-16-6-5-7-17(12-16)23(32)28-20-10-11-33-21-9-8-18(26)13-19(20)21/h5-9,12-13,20H,3-4,10-11,14-15H2,1-2H3,(H2,27,29)(H,28,32)/t20-/m0/s1
InChIKeyQKKVKZWUEKPNQG-FQEVSTJZSA-N
MW513.44 g/mol
LogP4.31
Rot. Bonds6

About 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide

3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 166705771) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide
PubChem CID166705771
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CCOc4ccc(Br)cc43)c2)C(N)=N1
InChIInChI=1S/C25H29BrN4O3/c1-3-25(4-2)14-22(31)30(24(27)29-25)15-16-6-5-7-17(12-16)23(32)28-20-10-11-33-21-9-8-18(26)13-19(20)21/h5-9,12-13,20H,3-4,10-11,14-15H2,1-2H3,(H2,27,29)(H,28,32)/t20-/m0/s1
InChIKeyQKKVKZWUEKPNQG-FQEVSTJZSA-N
XLogP4.31
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52533059
2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyridine-4-carboxamide
CID 166705911
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
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 32754604
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 164864671
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide
CID 163222406
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
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-methylsulfanyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 163222172
3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 170264362
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-(dimethylamino)pyridine-4-carboxamide
CID 60568914
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide?
The IUPAC name of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 166705771) is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide.
What is the SMILES notation for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide?
The canonical SMILES for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide is CCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CCOc4ccc(Br)cc43)c2)C(N)=N1.
What is the InChIKey of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide?
The InChIKey is QKKVKZWUEKPNQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-3-25(4-2)14-22(31)30(24(27)29-25)15-16-6-5-7-17(12-16)23(32)28-20-10-11-33-21-9-8-18(26)13-19(20)21/h5-9,12-13,20H,3-4,10-11,14-15H2,1-2H3,(H2,27,29)(H,28,32)/t20-/m0/s1.
What are the key properties of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide?
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 513.44 g/mol, XLogP of 4.31, 6 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-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 166705771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).