ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate

C24H30N6O4S2 — CID 58985631

IUPACethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(NCCN3CCOCC3)n2)cc1
InChIInChI=1S/C24H30N6O4S2/c1-3-34-24(31)29-36(2,32)19-8-6-18(7-9-19)27-23-26-17-20(21-5-4-16-35-21)22(28-23)25-10-11-30-12-14-33-15-13-30/h4-9,16-17H,3,10-15H2,1-2H3,(H2,25,26,27,28)
InChIKeySYMHBJWIAYSUIU-UHFFFAOYSA-N
MW530.68 g/mol
LogP4.31
Rot. Bonds9

About ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate

ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 58985631) has the molecular formula C24H30N6O4S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID58985631
Molecular FormulaC24H30N6O4S2
Molecular Weight530.68 g/mol
Exact Mass530.18
IUPAC Nameethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(NCCN3CCOCC3)n2)cc1
InChIInChI=1S/C24H30N6O4S2/c1-3-34-24(31)29-36(2,32)19-8-6-18(7-9-19)27-23-26-17-20(21-5-4-16-35-21)22(28-23)25-10-11-30-12-14-33-15-13-30/h4-9,16-17H,3,10-15H2,1-2H3,(H2,25,26,27,28)
InChIKeySYMHBJWIAYSUIU-UHFFFAOYSA-N
XLogP4.31
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985627
ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate
CID 91235122
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985761
ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 91542330
N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide
CID 91216666
CID 89325243
CID 89325243
1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea
CID 58985644
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985770
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
5-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117092137
N-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine
CID 92571387
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694

Frequently Asked Questions

What is the IUPAC name of ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate (CID 58985631) is ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(NCCN3CCOCC3)n2)cc1.
What is the InChIKey of ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is SYMHBJWIAYSUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S2/c1-3-34-24(31)29-36(2,32)19-8-6-18(7-9-19)27-23-26-17-20(21-5-4-16-35-21)22(28-23)25-10-11-30-12-14-33-15-13-30/h4-9,16-17H,3,10-15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 530.68 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 58985631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).