1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

C22H32N6O4S — CID 57427751

IUPAC1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
InChIInChI=1S/C22H32N6O4S/c1-16-14-32-12-11-28(16)20-13-19(15-33(4,30)31)24-21(26-20)17-5-7-18(8-6-17)25-22(29)23-9-10-27(2)3/h5-8,13,16H,9-12,14-15H2,1-4H3,(H2,23,25,29)/t16-/m0/s1
InChIKeyWSQASKQHPDRTHP-INIZCTEOSA-N
MW476.60 g/mol
LogP1.60
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 57427751) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID57427751
Molecular FormulaC22H32N6O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
InChIInChI=1S/C22H32N6O4S/c1-16-14-32-12-11-28(16)20-13-19(15-33(4,30)31)24-21(26-20)17-5-7-18(8-6-17)25-22(29)23-9-10-27(2)3/h5-8,13,16H,9-12,14-15H2,1-4H3,(H2,23,25,29)/t16-/m0/s1
InChIKeyWSQASKQHPDRTHP-INIZCTEOSA-N
XLogP1.60
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 57427751) is 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is WSQASKQHPDRTHP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32N6O4S/c1-16-14-32-12-11-28(16)20-13-19(15-33(4,30)31)24-21(26-20)17-5-7-18(8-6-17)25-22(29)23-9-10-27(2)3/h5-8,13,16H,9-12,14-15H2,1-4H3,(H2,23,25,29)/t16-/m0/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 476.60 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57427751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).