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

C19H24FN5O4S — CID 24804328

IUPAC1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1F
InChIInChI=1S/C19H24FN5O4S/c1-12-10-29-7-6-25(12)17-9-14(11-30(3,27)28)22-18(24-17)13-4-5-16(15(20)8-13)23-19(26)21-2/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,21,23,26)/t12-/m0/s1
InChIKeyCDIWPIVFIKRXMY-LBPRGKRZSA-N
MW437.50 g/mol
LogP1.80
Rot. Bonds5

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

1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 24804328) has the molecular formula C19H24FN5O4S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID24804328
Molecular FormulaC19H24FN5O4S
Molecular Weight437.50 g/mol
Exact Mass437.15
IUPAC Name1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1F
InChIInChI=1S/C19H24FN5O4S/c1-12-10-29-7-6-25(12)17-9-14(11-30(3,27)28)22-18(24-17)13-4-5-16(15(20)8-13)23-19(26)21-2/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,21,23,26)/t12-/m0/s1
InChIKeyCDIWPIVFIKRXMY-LBPRGKRZSA-N
XLogP1.80
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-fluoro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24804495
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840
1-ethyl-3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427636
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
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indol-3-amine
CID 70273310
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
CID 59477191
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea (CID 24804328) is 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is CDIWPIVFIKRXMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24FN5O4S/c1-12-10-29-7-6-25(12)17-9-14(11-30(3,27)28)22-18(24-17)13-4-5-16(15(20)8-13)23-19(26)21-2/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,21,23,26)/t12-/m0/s1.
What are the key properties of 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 437.50 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 24804328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).