5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one

C29H32FN5O2 — CID 143677339

IUPAC5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
SMILESCCCc1nc(C)c(-c2ccc(OC(N)NC)c(F)c2)c(=O)n1Cc1ccc(-c2ccccc2N)cc1
InChIInChI=1S/C29H32FN5O2/c1-4-7-26-34-18(2)27(21-14-15-25(23(30)16-21)37-29(32)33-3)28(36)35(26)17-19-10-12-20(13-11-19)22-8-5-6-9-24(22)31/h5-6,8-16,29,33H,4,7,17,31-32H2,1-3H3
InChIKeyOUQUTVXOFZFTER-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.45
Rot. Bonds9

About 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one

5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one (PubChem CID 143677339) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
PubChem CID143677339
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
SMILESCCCc1nc(C)c(-c2ccc(OC(N)NC)c(F)c2)c(=O)n1Cc1ccc(-c2ccccc2N)cc1
InChIInChI=1S/C29H32FN5O2/c1-4-7-26-34-18(2)27(21-14-15-25(23(30)16-21)37-29(32)33-3)28(36)35(26)17-19-10-12-20(13-11-19)22-8-5-6-9-24(22)31/h5-6,8-16,29,33H,4,7,17,31-32H2,1-3H3
InChIKeyOUQUTVXOFZFTER-UHFFFAOYSA-N
XLogP4.45
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
CID 89131667
potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59469386
3,5-bis[[4-(2-aminophenyl)phenyl]methyl]-2-butylimidazo[4,5-c]pyridin-4-one
CID 19349858
methyl N-[1-[2-[4-[[5-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
CID 89272316
2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 57461052
2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
CID 19781904
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
CID 154357337
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
[3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate
CID 67801314

Frequently Asked Questions

What is the IUPAC name of 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one?
The IUPAC name of 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one (CID 143677339) is 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one.
What is the SMILES notation for 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one?
The canonical SMILES for 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one is CCCc1nc(C)c(-c2ccc(OC(N)NC)c(F)c2)c(=O)n1Cc1ccc(-c2ccccc2N)cc1.
What is the InChIKey of 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one?
The InChIKey is OUQUTVXOFZFTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-4-7-26-34-18(2)27(21-14-15-25(23(30)16-21)37-29(32)33-3)28(36)35(26)17-19-10-12-20(13-11-19)22-8-5-6-9-24(22)31/h5-6,8-16,29,33H,4,7,17,31-32H2,1-3H3.
What are the key properties of 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one?
5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one has a molecular weight of 501.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one is sourced from PubChem (CID 143677339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).