ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C18H24BrN5O4S — CID 90654134

IUPACethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
InChIInChI=1S/C18H24BrN5O4S/c1-5-28-18(26)24-29(4,27)14-8-6-13(7-9-14)22-17-20-10-15(19)16(23-17)21-11(2)12(3)25/h6-12,25H,5H2,1-4H3,(H2,20,21,22,23)/t11-,12+,29?/m1/s1
InChIKeyHNMARRTVPIAGPR-GZWOMBDOSA-N
MW486.39 g/mol
LogP3.78
Rot. Bonds7

About ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 90654134) has the molecular formula C18H24BrN5O4S and a molecular weight of 486.39 g/mol. Its IUPAC name is ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID90654134
Molecular FormulaC18H24BrN5O4S
Molecular Weight486.39 g/mol
Exact Mass485.07
IUPAC Nameethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
InChIInChI=1S/C18H24BrN5O4S/c1-5-28-18(26)24-29(4,27)14-8-6-13(7-9-14)22-17-20-10-15(19)16(23-17)21-11(2)12(3)25/h6-12,25H,5H2,1-4H3,(H2,20,21,22,23)/t11-,12+,29?/m1/s1
InChIKeyHNMARRTVPIAGPR-GZWOMBDOSA-N
XLogP3.78
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 90654134) is ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1.
What is the InChIKey of ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is HNMARRTVPIAGPR-GZWOMBDOSA-N. The full InChI is InChI=1S/C18H24BrN5O4S/c1-5-28-18(26)24-29(4,27)14-8-6-13(7-9-14)22-17-20-10-15(19)16(23-17)21-11(2)12(3)25/h6-12,25H,5H2,1-4H3,(H2,20,21,22,23)/t11-,12+,29?/m1/s1.
What are the key properties of ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 486.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[[5-bromo-4-[[(2R,3S)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 90654134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).