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

C22H28F2N4O3 — CID 164864671

IUPAC3-[(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
SMILESCCC1(CC)CC(=O)N(CC2C(C(=O)NC3CCOc4ccccc43)C2(F)F)C(N)=N1
InChIInChI=1S/C22H28F2N4O3/c1-3-21(4-2)11-17(29)28(20(25)27-21)12-14-18(22(14,23)24)19(30)26-15-9-10-31-16-8-6-5-7-13(15)16/h5-8,14-15,18H,3-4,9-12H2,1-2H3,(H2,25,27)(H,26,30)
InChIKeyDRAGEKAMRCDKQY-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.61
Rot. Bonds6

About 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

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 (PubChem CID 164864671) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID164864671
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name3-[(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
SMILESCCC1(CC)CC(=O)N(CC2C(C(=O)NC3CCOc4ccccc43)C2(F)F)C(N)=N1
InChIInChI=1S/C22H28F2N4O3/c1-3-21(4-2)11-17(29)28(20(25)27-21)12-14-18(22(14,23)24)19(30)26-15-9-10-31-16-8-6-5-7-13(15)16/h5-8,14-15,18H,3-4,9-12H2,1-2H3,(H2,25,27)(H,26,30)
InChIKeyDRAGEKAMRCDKQY-UHFFFAOYSA-N
XLogP2.61
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

cis-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442024
trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442001
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
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-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705626
3-[(2-amino-4,4-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
(2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopropane-1-carboxamide
CID 164864792
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
6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide
CID 166705833
trans-(1R,2R)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylcyclopropane-1-carboxamide
CID 171442177
trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 171442142
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CC(=O)N(CC2C(C(=O)NC3CCOc4ccccc43)C2(F)F)C(N)=N1.
What is the InChIKey of 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?
The InChIKey is DRAGEKAMRCDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-3-21(4-2)11-17(29)28(20(25)27-21)12-14-18(22(14,23)24)19(30)26-15-9-10-31-16-8-6-5-7-13(15)16/h5-8,14-15,18H,3-4,9-12H2,1-2H3,(H2,25,27)(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 434.49 g/mol, XLogP of 2.61, 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-(3,4-dihydro-2H-chromen-4-yl)-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).