4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine

C23H26N8S — CID 121357830

IUPAC4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)s1
InChIInChI=1S/C23H26N8S/c1-14-29-30-23(32-14)20-12-25-21(28-22(20)27-19-8-6-18(24)7-9-19)16-5-3-4-15(10-16)17-11-26-31(2)13-17/h3-5,10-13,18-19H,6-9,24H2,1-2H3,(H,25,27,28)
InChIKeyQGRQFIXWJXBWPI-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.05
Rot. Bonds5

About 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 121357830) has the molecular formula C23H26N8S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID121357830
Molecular FormulaC23H26N8S
Molecular Weight446.58 g/mol
Exact Mass446.20
IUPAC Name4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)s1
InChIInChI=1S/C23H26N8S/c1-14-29-30-23(32-14)20-12-25-21(28-22(20)27-19-8-6-18(24)7-9-19)16-5-3-4-15(10-16)17-11-26-31(2)13-17/h3-5,10-13,18-19H,6-9,24H2,1-2H3,(H,25,27,28)
InChIKeyQGRQFIXWJXBWPI-UHFFFAOYSA-N
XLogP4.05
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 121357830) is 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)s1.
What is the InChIKey of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is QGRQFIXWJXBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8S/c1-14-29-30-23(32-14)20-12-25-21(28-22(20)27-19-8-6-18(24)7-9-19)16-5-3-4-15(10-16)17-11-26-31(2)13-17/h3-5,10-13,18-19H,6-9,24H2,1-2H3,(H,25,27,28).
What are the key properties of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 446.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 121357830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).