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

C26H31N5O5S — CID 57427684

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1
InChIInChI=1S/C26H31N5O5S/c1-18-16-36-13-12-31(18)24-14-22(17-37(3,33)34)28-25(30-24)20-6-8-21(9-7-20)29-26(32)27-15-19-4-10-23(35-2)11-5-19/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,27,29,32)/t18-/m0/s1
InChIKeyKZAQHIMXNDHDBP-SFHVURJKSA-N
MW525.63 g/mol
LogP3.24
Rot. Bonds8

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

1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 57427684) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID57427684
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1
InChIInChI=1S/C26H31N5O5S/c1-18-16-36-13-12-31(18)24-14-22(17-37(3,33)34)28-25(30-24)20-6-8-21(9-7-20)29-26(32)27-15-19-4-10-23(35-2)11-5-19/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,27,29,32)/t18-/m0/s1
InChIKeyKZAQHIMXNDHDBP-SFHVURJKSA-N
XLogP3.24
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 57427684) is 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is COc1ccc(CNC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is KZAQHIMXNDHDBP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-18-16-36-13-12-31(18)24-14-22(17-37(3,33)34)28-25(30-24)20-6-8-21(9-7-20)29-26(32)27-15-19-4-10-23(35-2)11-5-19/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,27,29,32)/t18-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 525.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57427684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).