N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C21H29N5OS — CID 145045079

IUPACN-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(C3CCC(C)CC3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H29N5OS/c1-13-5-7-16(8-6-13)19-25-21(28-26-19)27-18-12-14(2)17(11-15(18)3)24-20-22-9-4-10-23-20/h11-13,16H,4-10H2,1-3H3,(H2,22,23,24)
InChIKeyWIENXJLNKNCKBD-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.00
Rot. Bonds4

About N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045079) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045079
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC NameN-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(C3CCC(C)CC3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H29N5OS/c1-13-5-7-16(8-6-13)19-25-21(28-26-19)27-18-12-14(2)17(11-15(18)3)24-20-22-9-4-10-23-20/h11-13,16H,4-10H2,1-3H3,(H2,22,23,24)
InChIKeyWIENXJLNKNCKBD-UHFFFAOYSA-N
XLogP5.00
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045079) is N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(C3CCC(C)CC3)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is WIENXJLNKNCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-13-5-7-16(8-6-13)19-25-21(28-26-19)27-18-12-14(2)17(11-15(18)3)24-20-22-9-4-10-23-20/h11-13,16H,4-10H2,1-3H3,(H2,22,23,24).
What are the key properties of N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 399.56 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-4-[[3-(4-methylcyclohexyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).