1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea

C23H26N6O2S — CID 87544958

IUPAC1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(C(S)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C23H26N6O2S/c1-15-14-31-12-11-29(15)20-13-19(21(32)16-7-9-25-10-8-16)27-22(28-20)17-3-5-18(6-4-17)26-23(30)24-2/h3-10,13,15,21,32H,11-12,14H2,1-2H3,(H2,24,26,30)/t15-,21?/m0/s1
InChIKeyXHTMGRHELAUBEW-ZDGMYTEDSA-N
MW450.57 g/mol
LogP3.53
Rot. Bonds5

About 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea

1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea (PubChem CID 87544958) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea
PubChem CID87544958
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(C(S)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C23H26N6O2S/c1-15-14-31-12-11-29(15)20-13-19(21(32)16-7-9-25-10-8-16)27-22(28-20)17-3-5-18(6-4-17)26-23(30)24-2/h3-10,13,15,21,32H,11-12,14H2,1-2H3,(H2,24,26,30)/t15-,21?/m0/s1
InChIKeyXHTMGRHELAUBEW-ZDGMYTEDSA-N
XLogP3.53
TPSA92.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
CID 87544256
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427743
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 69081530
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486
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-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57427784
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]urea
CID 67382757

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea (CID 87544958) is 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(C(S)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is XHTMGRHELAUBEW-ZDGMYTEDSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15-14-31-12-11-29(15)20-13-19(21(32)16-7-9-25-10-8-16)27-22(28-20)17-3-5-18(6-4-17)26-23(30)24-2/h3-10,13,15,21,32H,11-12,14H2,1-2H3,(H2,24,26,30)/t15-,21?/m0/s1.
What are the key properties of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea?
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 450.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87544958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).