4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine

C21H22N4S — CID 127044513

IUPAC4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCc1nc(-c2ccc(C3=CCCCCC3)cc2)sc1-c1ccnc(N)n1
InChIInChI=1S/C21H22N4S/c1-14-19(18-12-13-23-21(22)25-18)26-20(24-14)17-10-8-16(9-11-17)15-6-4-2-3-5-7-15/h6,8-13H,2-5,7H2,1H3,(H2,22,23,25)
InChIKeyHGJRASSLBNYNIC-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.51
Rot. Bonds3

About 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine

4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 127044513) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID127044513
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCc1nc(-c2ccc(C3=CCCCCC3)cc2)sc1-c1ccnc(N)n1
InChIInChI=1S/C21H22N4S/c1-14-19(18-12-13-23-21(22)25-18)26-20(24-14)17-10-8-16(9-11-17)15-6-4-2-3-5-7-15/h6,8-13H,2-5,7H2,1H3,(H2,22,23,25)
InChIKeyHGJRASSLBNYNIC-UHFFFAOYSA-N
XLogP5.51
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 127044513) is 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine is Cc1nc(-c2ccc(C3=CCCCCC3)cc2)sc1-c1ccnc(N)n1.
What is the InChIKey of 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is HGJRASSLBNYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-14-19(18-12-13-23-21(22)25-18)26-20(24-14)17-10-8-16(9-11-17)15-6-4-2-3-5-7-15/h6,8-13H,2-5,7H2,1H3,(H2,22,23,25).
What are the key properties of 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 362.50 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 127044513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).