N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide

C26H30N6O5S — CID 70302898

IUPACN-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C26H30N6O5S/c1-19(33)27-11-16-38(35,36)18-23-17-24(32-12-14-37-15-13-32)31-25(28-23)20-7-9-22(10-8-20)30-26(34)29-21-5-3-2-4-6-21/h2-10,17H,11-16,18H2,1H3,(H,27,33)(H2,29,30,34)
InChIKeyFARCDPPKFZEGLW-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.68
Rot. Bonds9

About N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide

N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide (PubChem CID 70302898) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
PubChem CID70302898
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC NameN-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C26H30N6O5S/c1-19(33)27-11-16-38(35,36)18-23-17-24(32-12-14-37-15-13-32)31-25(28-23)20-7-9-22(10-8-20)30-26(34)29-21-5-3-2-4-6-21/h2-10,17H,11-16,18H2,1H3,(H,27,33)(H2,29,30,34)
InChIKeyFARCDPPKFZEGLW-UHFFFAOYSA-N
XLogP2.68
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70307323
N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 59379936
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 70305425
N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide
CID 58137168
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 59380093
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
The IUPAC name of N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide (CID 70302898) is N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide is CC(=O)NCCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
The InChIKey is FARCDPPKFZEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-19(33)27-11-16-38(35,36)18-23-17-24(32-12-14-37-15-13-32)31-25(28-23)20-7-9-22(10-8-20)30-26(34)29-21-5-3-2-4-6-21/h2-10,17H,11-16,18H2,1H3,(H,27,33)(H2,29,30,34).
What are the key properties of N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide has a molecular weight of 538.63 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide is sourced from PubChem (CID 70302898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).