[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea

C20H24N8OS — CID 155544890

IUPAC[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea
SMILESCCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(N)=O)cc4)s3)ncn2)CC1
InChIInChI=1S/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)14-3-5-15(6-4-14)25-19(21)29/h3-6,11-13H,2,7-10H2,1H3,(H3,21,25,29)(H,22,23,24,26)
InChIKeyPZZCJDTUMFTZFJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.98
Rot. Bonds6

About [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea

[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 155544890) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea
PubChem CID155544890
Molecular FormulaC20H24N8OS
Molecular Weight424.53 g/mol
Exact Mass424.18
IUPAC Name[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea
SMILESCCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(N)=O)cc4)s3)ncn2)CC1
InChIInChI=1S/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)14-3-5-15(6-4-14)25-19(21)29/h3-6,11-13H,2,7-10H2,1H3,(H3,21,25,29)(H,22,23,24,26)
InChIKeyPZZCJDTUMFTZFJ-UHFFFAOYSA-N
XLogP2.98
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea?
The IUPAC name of [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea (CID 155544890) is [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea.
What is the SMILES notation for [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea?
The canonical SMILES for [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea is CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(N)=O)cc4)s3)ncn2)CC1.
What is the InChIKey of [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea?
The InChIKey is PZZCJDTUMFTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)14-3-5-15(6-4-14)25-19(21)29/h3-6,11-13H,2,7-10H2,1H3,(H3,21,25,29)(H,22,23,24,26).
What are the key properties of [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea?
[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 424.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 155544890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).