2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C23H22N4O2 — CID 135948717

IUPAC2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESC[C@@H](c1ccco1)N(C)Cc1cccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H22N4O2/c1-16(21-9-5-11-29-21)27(2)15-17-6-3-7-18(12-17)23-25-20(13-22(28)26-23)19-8-4-10-24-14-19/h3-14,16H,15H2,1-2H3,(H,25,26,28)/t16-/m0/s1
InChIKeyWMGQJGDTVQCPBV-INIZCTEOSA-N
MW386.46 g/mol
LogP4.28
Rot. Bonds6

About 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 135948717) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID135948717
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESC[C@@H](c1ccco1)N(C)Cc1cccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H22N4O2/c1-16(21-9-5-11-29-21)27(2)15-17-6-3-7-18(12-17)23-25-20(13-22(28)26-23)19-8-4-10-24-14-19/h3-14,16H,15H2,1-2H3,(H,25,26,28)/t16-/m0/s1
InChIKeyWMGQJGDTVQCPBV-INIZCTEOSA-N
XLogP4.28
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135891008
2-(3-fluorophenyl)-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136668740
N,N-dimethyl-2-[methyl-[[4-(6-oxo-4-pyridin-3-yl-1H-pyrimidin-2-yl)phenyl]methyl]amino]acetamide;2,2,2-trifluoroacetic acid
CID 154890364
3-[[methyl-[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzamide
CID 95767805
2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154891318
2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966207
4-(furan-2-yl)-2-phenyl-1H-pyrimidin-6-one
CID 136692919
1-(furan-2-yl)-N-methyl-N-[(4-pyrazin-2-yloxyphenyl)methyl]ethanamine
CID 75438545
1-(furan-2-yl)-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 73440653
2-(3-bromophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135418402
4-(3-methoxyphenyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 139270583
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 135948717) is 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is C[C@@H](c1ccco1)N(C)Cc1cccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is WMGQJGDTVQCPBV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16(21-9-5-11-29-21)27(2)15-17-6-3-7-18(12-17)23-25-20(13-22(28)26-23)19-8-4-10-24-14-19/h3-14,16H,15H2,1-2H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 386.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135948717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).