N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

C20H25ClN6S — CID 52949671

IUPACN-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1
InChIInChI=1S/C20H25ClN6S/c1-13(2)24-20-23-12-18(28-20)17-11-16(14-7-5-6-8-15(14)21)25-19(26-17)22-9-10-27(3)4/h5-8,11-13H,9-10H2,1-4H3,(H,23,24)(H,22,25,26)
InChIKeyWTRQXHALVSEXHZ-UHFFFAOYSA-N
MW416.98 g/mol
LogP4.71
Rot. Bonds8

About N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 52949671) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID52949671
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC NameN-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1
InChIInChI=1S/C20H25ClN6S/c1-13(2)24-20-23-12-18(28-20)17-11-16(14-7-5-6-8-15(14)21)25-19(26-17)22-9-10-27(3)4/h5-8,11-13H,9-10H2,1-4H3,(H,23,24)(H,22,25,26)
InChIKeyWTRQXHALVSEXHZ-UHFFFAOYSA-N
XLogP4.71
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 52949671) is N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1.
What is the InChIKey of N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WTRQXHALVSEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S/c1-13(2)24-20-23-12-18(28-20)17-11-16(14-7-5-6-8-15(14)21)25-19(26-17)22-9-10-27(3)4/h5-8,11-13H,9-10H2,1-4H3,(H,23,24)(H,22,25,26).
What are the key properties of N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 416.98 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 52949671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).