4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile

C19H21N5S — CID 169180401

IUPAC4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1NC1CCCc2sc(C3CCC3)nc21
InChIInChI=1S/C19H21N5S/c20-9-13-10-21-17(11-7-8-11)24-18(13)22-14-5-2-6-15-16(14)23-19(25-15)12-3-1-4-12/h10-12,14H,1-8H2,(H,21,22,24)
InChIKeyYOCULRDPVDHABN-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.44
Rot. Bonds4

About 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile

4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile (PubChem CID 169180401) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile
PubChem CID169180401
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1NC1CCCc2sc(C3CCC3)nc21
InChIInChI=1S/C19H21N5S/c20-9-13-10-21-17(11-7-8-11)24-18(13)22-14-5-2-6-15-16(14)23-19(25-15)12-3-1-4-12/h10-12,14H,1-8H2,(H,21,22,24)
InChIKeyYOCULRDPVDHABN-UHFFFAOYSA-N
XLogP4.44
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile (CID 169180401) is 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile is N#Cc1cnc(C2CC2)nc1NC1CCCc2sc(C3CCC3)nc21.
What is the InChIKey of 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
The InChIKey is YOCULRDPVDHABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c20-9-13-10-21-17(11-7-8-11)24-18(13)22-14-5-2-6-15-16(14)23-19(25-15)12-3-1-4-12/h10-12,14H,1-8H2,(H,21,22,24).
What are the key properties of 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile has a molecular weight of 351.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile is sourced from PubChem (CID 169180401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).