ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen

C16H20N4O — CID 166530333

IUPACethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen
SMILESCC.O=c1ccncn1Cc1ccc(-c2cnc[nH]2)cc1.[H][H]
InChIInChI=1S/C14H12N4O.C2H6.H2/c19-14-5-6-15-10-18(14)8-11-1-3-12(4-2-11)13-7-16-9-17-13;1-2;/h1-7,9-10H,8H2,(H,16,17);1-2H3;1H
InChIKeyIRYQWCDDFKTCML-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.95
Rot. Bonds3

About ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen

ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen (PubChem CID 166530333) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen
PubChem CID166530333
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Nameethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen
SMILESCC.O=c1ccncn1Cc1ccc(-c2cnc[nH]2)cc1.[H][H]
InChIInChI=1S/C14H12N4O.C2H6.H2/c19-14-5-6-15-10-18(14)8-11-1-3-12(4-2-11)13-7-16-9-17-13;1-2;/h1-7,9-10H,8H2,(H,16,17);1-2H3;1H
InChIKeyIRYQWCDDFKTCML-UHFFFAOYSA-N
XLogP2.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrimidin-4-one
CID 166530336
3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one
CID 166530382
3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 102794596
N-iodo-N-methyl-4-[(6-oxopyrimidin-1-yl)methyl]benzamide
CID 163992406
3-[(6-hydrazinyl-3-pyridinyl)methyl]pyrimidin-4-one
CID 63768858
ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 166530447
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
5-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 126857591
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 115696938
3-[4-(1H-imidazol-5-yl)phenyl]-N-methylpropan-1-amine
CID 115029297
3-propylpyrimidin-4-one
CID 115679465
1-(4-chlorophenyl)-N-[4-(1H-imidazol-5-yl)phenyl]methanesulfonamide
CID 22081061

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen?
The IUPAC name of ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen (CID 166530333) is ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen.
What is the SMILES notation for ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen?
The canonical SMILES for ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen is CC.O=c1ccncn1Cc1ccc(-c2cnc[nH]2)cc1.[H][H].
What is the InChIKey of ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen?
The InChIKey is IRYQWCDDFKTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O.C2H6.H2/c19-14-5-6-15-10-18(14)8-11-1-3-12(4-2-11)13-7-16-9-17-13;1-2;/h1-7,9-10H,8H2,(H,16,17);1-2H3;1H.
What are the key properties of ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen?
ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen has a molecular weight of 284.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen is sourced from PubChem (CID 166530333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).