[4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid

C22H27N5O3S — CID 67349235

IUPAC[4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
SMILESCCC(C)c1nc(C)sc1-c1ccnc(Nc2ccc(N(CCOC)C(=O)O)cc2)n1
InChIInChI=1S/C22H27N5O3S/c1-5-14(2)19-20(31-15(3)24-19)18-10-11-23-21(26-18)25-16-6-8-17(9-7-16)27(22(28)29)12-13-30-4/h6-11,14H,5,12-13H2,1-4H3,(H,28,29)(H,23,25,26)
InChIKeyTWASESPMCNXAKH-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.30
Rot. Bonds9

About [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid

[4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid (PubChem CID 67349235) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
PubChem CID67349235
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name[4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
SMILESCCC(C)c1nc(C)sc1-c1ccnc(Nc2ccc(N(CCOC)C(=O)O)cc2)n1
InChIInChI=1S/C22H27N5O3S/c1-5-14(2)19-20(31-15(3)24-19)18-10-11-23-21(26-18)25-16-6-8-17(9-7-16)27(22(28)29)12-13-30-4/h6-11,14H,5,12-13H2,1-4H3,(H,28,29)(H,23,25,26)
InChIKeyTWASESPMCNXAKH-UHFFFAOYSA-N
XLogP5.30
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
The IUPAC name of [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid (CID 67349235) is [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid.
What is the SMILES notation for [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
The canonical SMILES for [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid is CCC(C)c1nc(C)sc1-c1ccnc(Nc2ccc(N(CCOC)C(=O)O)cc2)n1.
What is the InChIKey of [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
The InChIKey is TWASESPMCNXAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-5-14(2)19-20(31-15(3)24-19)18-10-11-23-21(26-18)25-16-6-8-17(9-7-16)27(22(28)29)12-13-30-4/h6-11,14H,5,12-13H2,1-4H3,(H,28,29)(H,23,25,26).
What are the key properties of [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
[4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid has a molecular weight of 441.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-butan-2-yl-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 67349235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).