N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

C21H30ClN5S — CID 15567766

IUPACN-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(NCc2ccc(C(C)(C)C)cc2)nc1N1CCN(C)CC1
InChIInChI=1S/C21H30ClN5S/c1-21(2,3)16-8-6-15(7-9-16)14-23-20-24-18(22)17(28-5)19(25-20)27-12-10-26(4)11-13-27/h6-9H,10-14H2,1-5H3,(H,23,24,25)
InChIKeyKXBMAQFWFVNYCR-UHFFFAOYSA-N
MW420.03 g/mol
LogP4.51
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 15567766) has the molecular formula C21H30ClN5S and a molecular weight of 420.03 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID15567766
Molecular FormulaC21H30ClN5S
Molecular Weight420.03 g/mol
Exact Mass419.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(NCc2ccc(C(C)(C)C)cc2)nc1N1CCN(C)CC1
InChIInChI=1S/C21H30ClN5S/c1-21(2,3)16-8-6-15(7-9-16)14-23-20-24-18(22)17(28-5)19(25-20)27-12-10-26(4)11-13-27/h6-9H,10-14H2,1-5H3,(H,23,24,25)
InChIKeyKXBMAQFWFVNYCR-UHFFFAOYSA-N
XLogP4.51
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.03
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 15567766) is N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is CSc1c(Cl)nc(NCc2ccc(C(C)(C)C)cc2)nc1N1CCN(C)CC1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is KXBMAQFWFVNYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5S/c1-21(2,3)16-8-6-15(7-9-16)14-23-20-24-18(22)17(28-5)19(25-20)27-12-10-26(4)11-13-27/h6-9H,10-14H2,1-5H3,(H,23,24,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 420.03 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 15567766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).