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

C27H34N4O3 — CID 166705626

IUPAC3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)C(N)=N1
InChIInChI=1S/C27H34N4O3/c1-5-27(6-2)16-23(32)31(25(28)30-27)17-18-10-9-11-19(14-18)24(33)29-21-15-26(3,4)34-22-13-8-7-12-20(21)22/h7-14,21H,5-6,15-17H2,1-4H3,(H2,28,30)(H,29,33)/t21-/m0/s1
InChIKeyWWQQKDOLGRZYOV-NRFANRHFSA-N
MW462.59 g/mol
LogP4.32
Rot. Bonds6

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

3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 166705626) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID166705626
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)C(N)=N1
InChIInChI=1S/C27H34N4O3/c1-5-27(6-2)16-23(32)31(25(28)30-27)17-18-10-9-11-19(14-18)24(33)29-21-15-26(3,4)34-22-13-8-7-12-20(21)22/h7-14,21H,5-6,15-17H2,1-4H3,(H2,28,30)(H,29,33)/t21-/m0/s1
InChIKeyWWQQKDOLGRZYOV-NRFANRHFSA-N
XLogP4.32
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.32
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)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 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) is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is CCC1(CC)CC(=O)N(Cc2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)C(N)=N1.
What is the InChIKey of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is WWQQKDOLGRZYOV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-27(6-2)16-23(32)31(25(28)30-27)17-18-10-9-11-19(14-18)24(33)29-21-15-26(3,4)34-22-13-8-7-12-20(21)22/h7-14,21H,5-6,15-17H2,1-4H3,(H2,28,30)(H,29,33)/t21-/m0/s1.
What are the key properties of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 4.32, 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)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 166705626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).