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

C17H18N6O2S — CID 87366230

IUPACmethyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid
SMILESCNc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H18N6O2S/c1-10-14(26-16(18-2)20-10)13-8-9-19-15(22-13)21-11-4-6-12(7-5-11)23(3)17(24)25/h4-9H,1-3H3,(H,18,20)(H,24,25)(H,19,21,22)
InChIKeyQQFZJIXOOHAQCB-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.81
Rot. Bonds5

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

methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid (PubChem CID 87366230) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid
PubChem CID87366230
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Namemethyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid
SMILESCNc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H18N6O2S/c1-10-14(26-16(18-2)20-10)13-8-9-19-15(22-13)21-11-4-6-12(7-5-11)23(3)17(24)25/h4-9H,1-3H3,(H,18,20)(H,24,25)(H,19,21,22)
InChIKeyQQFZJIXOOHAQCB-UHFFFAOYSA-N
XLogP3.81
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid?
The IUPAC name of methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid (CID 87366230) is methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid?
The canonical SMILES for methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid is CNc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C(=O)O)cc3)n2)s1.
What is the InChIKey of methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid?
The InChIKey is QQFZJIXOOHAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-10-14(26-16(18-2)20-10)13-8-9-19-15(22-13)21-11-4-6-12(7-5-11)23(3)17(24)25/h4-9H,1-3H3,(H,18,20)(H,24,25)(H,19,21,22).
What are the key properties of methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid?
methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid has a molecular weight of 370.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 87366230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).