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

C22H25N5O3S — CID 67347392

IUPAC[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
SMILESCCc1nc(C2CC2)c(-c2ccnc(Nc3ccc(N(CCOC)C(=O)O)cc3)n2)s1
InChIInChI=1S/C22H25N5O3S/c1-3-18-26-19(14-4-5-14)20(31-18)17-10-11-23-21(25-17)24-15-6-8-16(9-7-15)27(22(28)29)12-13-30-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyWSUAFJXSQSRUHS-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.91
Rot. Bonds9

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

[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid (PubChem CID 67347392) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
PubChem CID67347392
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
SMILESCCc1nc(C2CC2)c(-c2ccnc(Nc3ccc(N(CCOC)C(=O)O)cc3)n2)s1
InChIInChI=1S/C22H25N5O3S/c1-3-18-26-19(14-4-5-14)20(31-18)17-10-11-23-21(25-17)24-15-6-8-16(9-7-15)27(22(28)29)12-13-30-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyWSUAFJXSQSRUHS-UHFFFAOYSA-N
XLogP4.91
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
The IUPAC name of [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid (CID 67347392) is [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid.
What is the SMILES notation for [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
The canonical SMILES for [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid is CCc1nc(C2CC2)c(-c2ccnc(Nc3ccc(N(CCOC)C(=O)O)cc3)n2)s1.
What is the InChIKey of [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
The InChIKey is WSUAFJXSQSRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-18-26-19(14-4-5-14)20(31-18)17-10-11-23-21(25-17)24-15-6-8-16(9-7-15)27(22(28)29)12-13-30-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid?
[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid has a molecular weight of 439.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 67347392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).