1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea

C21H29N5O4S — CID 24803992

IUPAC1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C21H29N5O4S/c1-14(2)22-21(27)24-17-7-5-16(6-8-17)20-23-18(13-31(4,28)29)11-19(25-20)26-9-10-30-12-15(26)3/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H2,22,24,27)/t15-/m0/s1
InChIKeyAZQHFDKNKSLZSM-HNNXBMFYSA-N
MW447.56 g/mol
LogP2.44
Rot. Bonds6

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 24803992) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID24803992
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C21H29N5O4S/c1-14(2)22-21(27)24-17-7-5-16(6-8-17)20-23-18(13-31(4,28)29)11-19(25-20)26-9-10-30-12-15(26)3/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H2,22,24,27)/t15-/m0/s1
InChIKeyAZQHFDKNKSLZSM-HNNXBMFYSA-N
XLogP2.44
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea with MolForge

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Related Compounds

Gdc-0349
CID 59239165
(S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno(3,4-d)pyrimidin-2-yl)phenyl)-3-ethylurea
CID 71547699
N-[4-[4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)-thiourea
CID 25168990
Urea deriv. 28
CID 5329834
Urea deriv. 33
CID 5329839
Urea deriv. 34
CID 5329840
1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-methylsulfonyl-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 71717638
N-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3909308
(6-Methyl-2-morpholin-4-yl-pyrimidin-4-yl)-p-tolyl-amine
CID 1868950
1-[4-[4-(Cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methyl-urea
CID 24803339
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea
CID 24803991
1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 24803993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (CID 24803992) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is AZQHFDKNKSLZSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-14(2)22-21(27)24-17-7-5-16(6-8-17)20-23-18(13-31(4,28)29)11-19(25-20)26-9-10-30-12-15(26)3/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H2,22,24,27)/t15-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 447.56 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 24803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).