1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea

C24H26FN5O2S — CID 87544256

IUPAC1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(C(S)c3ccc(F)cc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C24H26FN5O2S/c1-15-14-32-12-11-30(15)21-13-20(22(33)16-3-7-18(25)8-4-16)28-23(29-21)17-5-9-19(10-6-17)27-24(31)26-2/h3-10,13,15,22,33H,11-12,14H2,1-2H3,(H2,26,27,31)/t15-,22?/m0/s1
InChIKeyKLZUKRACBUXFQY-UEDXYCIISA-N
MW467.57 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 87544256) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID87544256
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(C(S)c3ccc(F)cc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C24H26FN5O2S/c1-15-14-32-12-11-30(15)21-13-20(22(33)16-3-7-18(25)8-4-16)28-23(29-21)17-5-9-19(10-6-17)27-24(31)26-2/h3-10,13,15,22,33H,11-12,14H2,1-2H3,(H2,26,27,31)/t15-,22?/m0/s1
InChIKeyKLZUKRACBUXFQY-UEDXYCIISA-N
XLogP4.28
TPSA79.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea
CID 87544958
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfinylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 143633078
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427743
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 69081530
1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596499
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea (CID 87544256) is 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(C(S)c3ccc(F)cc3)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is KLZUKRACBUXFQY-UEDXYCIISA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-15-14-32-12-11-30(15)21-13-20(22(33)16-3-7-18(25)8-4-16)28-23(29-21)17-5-9-19(10-6-17)27-24(31)26-2/h3-10,13,15,22,33H,11-12,14H2,1-2H3,(H2,26,27,31)/t15-,22?/m0/s1.
What are the key properties of 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 467.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 87544256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).