4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile

C20H18N6O3S2 — CID 90654625

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(N3CCOCC3)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N6O3S2/c21-8-14-17(12-1-2-15-16(7-12)29-11-28-15)24-19(25-18(14)22)30-9-13-10-31-20(23-13)26-3-5-27-6-4-26/h1-2,7,10H,3-6,9,11H2,(H2,22,24,25)
InChIKeyYECDAMHUKHGDJA-UHFFFAOYSA-N
MW454.54 g/mol
LogP2.91
Rot. Bonds5

About 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile

4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654625) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID90654625
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(N3CCOCC3)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N6O3S2/c21-8-14-17(12-1-2-15-16(7-12)29-11-28-15)24-19(25-18(14)22)30-9-13-10-31-20(23-13)26-3-5-27-6-4-26/h1-2,7,10H,3-6,9,11H2,(H2,22,24,25)
InChIKeyYECDAMHUKHGDJA-UHFFFAOYSA-N
XLogP2.91
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Tre-515
CID 122491414
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 2535642
4-Amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
CID 90654601
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654607
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654611
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654612
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654613
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654614
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654615
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654616
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654617
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654618

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654625) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(N3CCOCC3)n2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is YECDAMHUKHGDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c21-8-14-17(12-1-2-15-16(7-12)29-11-28-15)24-19(25-18(14)22)30-9-13-10-31-20(23-13)26-3-5-27-6-4-26/h1-2,7,10H,3-6,9,11H2,(H2,22,24,25).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 454.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).