4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C8H8ClN5OS — CID 106379356

IUPAC4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1c(Cl)ncnc1NCc1csc(=O)[nH]1
InChIInChI=1S/C8H8ClN5OS/c9-6-5(10)7(13-3-12-6)11-1-4-2-16-8(15)14-4/h2-3H,1,10H2,(H,14,15)(H,11,12,13)
InChIKeyKXRINHXXGZLWRX-UHFFFAOYSA-N
MW257.71 g/mol
LogP1.07
Rot. Bonds3

About 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379356) has the molecular formula C8H8ClN5OS and a molecular weight of 257.71 g/mol. Its IUPAC name is 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379356
Molecular FormulaC8H8ClN5OS
Molecular Weight257.71 g/mol
Exact Mass257.01
IUPAC Name4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1c(Cl)ncnc1NCc1csc(=O)[nH]1
InChIInChI=1S/C8H8ClN5OS/c9-6-5(10)7(13-3-12-6)11-1-4-2-16-8(15)14-4/h2-3H,1,10H2,(H,14,15)(H,11,12,13)
InChIKeyKXRINHXXGZLWRX-UHFFFAOYSA-N
XLogP1.07
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.71
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(6-chloro-5-methoxypyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106383043
4-[[(6-chloro-5-propylpyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 114181739
4-[[[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384084
4-[[(3,6-dichloro-1,2,4-triazin-5-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106383057
4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 114181611
6-chloro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 63023616
4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379427
6-chloro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,5-diamine
CID 63248168
4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384196
4-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381978
4-[(1,2,4-thiadiazol-5-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381996
4-[(furo[3,2-c]pyridin-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 114181566

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379356) is 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is Nc1c(Cl)ncnc1NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KXRINHXXGZLWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5OS/c9-6-5(10)7(13-3-12-6)11-1-4-2-16-8(15)14-4/h2-3H,1,10H2,(H,14,15)(H,11,12,13).
What are the key properties of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 257.71 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).