[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid

C18H24N6O4S — CID 174161321

IUPAC[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid
SMILESCc1nc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)sc1NC(=O)O
InChIInChI=1S/C18H24N6O4S/c1-11-13(22-16(25)26)29-14(21-11)12-9-19-15(20-10-12)23-5-7-24(8-6-23)17(27)28-18(2,3)4/h9-10,22H,5-8H2,1-4H3,(H,25,26)
InChIKeyNSBAJLGHOHZIIK-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.06
Rot. Bonds3

About [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid

[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid (PubChem CID 174161321) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid
PubChem CID174161321
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid
SMILESCc1nc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)sc1NC(=O)O
InChIInChI=1S/C18H24N6O4S/c1-11-13(22-16(25)26)29-14(21-11)12-9-19-15(20-10-12)23-5-7-24(8-6-23)17(27)28-18(2,3)4/h9-10,22H,5-8H2,1-4H3,(H,25,26)
InChIKeyNSBAJLGHOHZIIK-UHFFFAOYSA-N
XLogP3.06
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
CID 141399453
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
CID 89017886
CID 89017886
tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167865195

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid?
The IUPAC name of [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid (CID 174161321) is [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid.
What is the SMILES notation for [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid?
The canonical SMILES for [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid is Cc1nc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)sc1NC(=O)O.
What is the InChIKey of [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid?
The InChIKey is NSBAJLGHOHZIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-11-13(22-16(25)26)29-14(21-11)12-9-19-15(20-10-12)23-5-7-24(8-6-23)17(27)28-18(2,3)4/h9-10,22H,5-8H2,1-4H3,(H,25,26).
What are the key properties of [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid?
[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid has a molecular weight of 420.50 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid is sourced from PubChem (CID 174161321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).