1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide

C19H25ClN4O4S — CID 155401758

IUPAC1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)NCc2ccc(OC)cc2)nc(Cl)n1
InChIInChI=1S/C19H25ClN4O4S/c1-3-16-12-28-9-8-24(16)18-10-15(22-19(20)23-18)13-29(25,26)21-11-14-4-6-17(27-2)7-5-14/h4-7,10,16,21H,3,8-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyUGPWPOHDMOUGLQ-INIZCTEOSA-N
MW440.95 g/mol
LogP2.37
Rot. Bonds8

About 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide

1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 155401758) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
PubChem CID155401758
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Name1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)NCc2ccc(OC)cc2)nc(Cl)n1
InChIInChI=1S/C19H25ClN4O4S/c1-3-16-12-28-9-8-24(16)18-10-15(22-19(20)23-18)13-29(25,26)21-11-14-4-6-17(27-2)7-5-14/h4-7,10,16,21H,3,8-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyUGPWPOHDMOUGLQ-INIZCTEOSA-N
XLogP2.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (CID 155401758) is 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is CC[C@H]1COCCN1c1cc(CS(=O)(=O)NCc2ccc(OC)cc2)nc(Cl)n1.
What is the InChIKey of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is UGPWPOHDMOUGLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-3-16-12-28-9-8-24(16)18-10-15(22-19(20)23-18)13-29(25,26)21-11-14-4-6-17(27-2)7-5-14/h4-7,10,16,21H,3,8-9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 155401758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).