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

Name: 2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₈N₆S — CID 169396517

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID	169396517
Molecular Formula	C₁₆H₁₈N₆S
Molecular Weight	326.43 g/mol
Exact Mass	326.13
IUPAC Name	2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILES	N#Cc1c(N)nc(N)nc1-c1cccc(CN2CCSCC2)c1
InChI	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)
InChIKey	UWASJSCRPHKRHL-UHFFFAOYSA-N
XLogP	1.73
TPSA	104.85 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).

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Sources

PubChem CID 169396517 — identifiers, structure, computed properties (public domain)

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