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

C25H30N4O3 — CID 157332344

IUPAC3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CCOc4ccccc43)c2)C(N)=N1
InChIInChI=1S/C25H30N4O3/c1-3-25(4-2)15-22(30)29(24(26)28-25)16-17-8-7-9-18(14-17)23(31)27-20-12-13-32-21-11-6-5-10-19(20)21/h5-11,14,20H,3-4,12-13,15-16H2,1-2H3,(H2,26,28)(H,27,31)/t20-/m0/s1
InChIKeyBFKXJWCRSLFZKH-FQEVSTJZSA-N
MW434.54 g/mol
LogP3.55
Rot. Bonds6

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

3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 157332344) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-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)-3,4-dihydro-2H-chromen-4-yl]benzamide
PubChem CID157332344
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CCOc4ccccc43)c2)C(N)=N1
InChIInChI=1S/C25H30N4O3/c1-3-25(4-2)15-22(30)29(24(26)28-25)16-17-8-7-9-18(14-17)23(31)27-20-12-13-32-21-11-6-5-10-19(20)21/h5-11,14,20H,3-4,12-13,15-16H2,1-2H3,(H2,26,28)(H,27,31)/t20-/m0/s1
InChIKeyBFKXJWCRSLFZKH-FQEVSTJZSA-N
XLogP3.55
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-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)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 157332344) is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-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)-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)-3,4-dihydro-2H-chromen-4-yl]benzamide is CCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CCOc4ccccc43)c2)C(N)=N1.
What is the InChIKey of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The InChIKey is BFKXJWCRSLFZKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-25(4-2)15-22(30)29(24(26)28-25)16-17-8-7-9-18(14-17)23(31)27-20-12-13-32-21-11-6-5-10-19(20)21/h5-11,14,20H,3-4,12-13,15-16H2,1-2H3,(H2,26,28)(H,27,31)/t20-/m0/s1.
What are the key properties of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 3.55, 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)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 157332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).