2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile

C16H18N6S — CID 169396517

IUPAC2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(CN2CCSCC2)c1
InChIInChI=1S/C16H18N6S/c17-9-13-14(20-16(19)21-15(13)18)12-3-1-2-11(8-12)10-22-4-6-23-7-5-22/h1-3,8H,4-7,10H2,(H4,18,19,20,21)
InChIKeyUWASJSCRPHKRHL-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.73
Rot. Bonds3

About 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396517) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396517
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(CN2CCSCC2)c1
InChIInChI=1S/C16H18N6S/c17-9-13-14(20-16(19)21-15(13)18)12-3-1-2-11(8-12)10-22-4-6-23-7-5-22/h1-3,8H,4-7,10H2,(H4,18,19,20,21)
InChIKeyUWASJSCRPHKRHL-UHFFFAOYSA-N
XLogP1.73
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396460
2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396639
2,4-diamino-6-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397668
2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397675
2,4-diamino-6-[3-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397582
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397662
2,4-diamino-6-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396407
3-(2,6-diamino-5-cyanopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 169398285
2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
CID 169398364
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397384

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile (CID 169396517) is 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cccc(CN2CCSCC2)c1.
What is the InChIKey of 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is UWASJSCRPHKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c17-9-13-14(20-16(19)21-15(13)18)12-3-1-2-11(8-12)10-22-4-6-23-7-5-22/h1-3,8H,4-7,10H2,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 326.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).