6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine

C23H30ClN5OS — CID 137371401

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCC(C)SCc2ccc(CN(C)C)o2)nc(N)n1
InChIInChI=1S/C23H30ClN5OS/c1-15(31-14-18-9-8-17(30-18)13-29(3)4)10-11-26-22-12-21(27-23(25)28-22)19-6-5-7-20(24)16(19)2/h5-9,12,15H,10-11,13-14H2,1-4H3,(H3,25,26,27,28)
InChIKeyPJHCHWQGUARYJZ-UHFFFAOYSA-N
MW460.05 g/mol
LogP5.47
Rot. Bonds10

About 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine (PubChem CID 137371401) has the molecular formula C23H30ClN5OS and a molecular weight of 460.05 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine
PubChem CID137371401
Molecular FormulaC23H30ClN5OS
Molecular Weight460.05 g/mol
Exact Mass459.19
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCC(C)SCc2ccc(CN(C)C)o2)nc(N)n1
InChIInChI=1S/C23H30ClN5OS/c1-15(31-14-18-9-8-17(30-18)13-29(3)4)10-11-26-22-12-21(27-23(25)28-22)19-6-5-7-20(24)16(19)2/h5-9,12,15H,10-11,13-14H2,1-4H3,(H3,25,26,27,28)
InChIKeyPJHCHWQGUARYJZ-UHFFFAOYSA-N
XLogP5.47
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.05
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine (CID 137371401) is 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCC(C)SCc2ccc(CN(C)C)o2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine?
The InChIKey is PJHCHWQGUARYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5OS/c1-15(31-14-18-9-8-17(30-18)13-29(3)4)10-11-26-22-12-21(27-23(25)28-22)19-6-5-7-20(24)16(19)2/h5-9,12,15H,10-11,13-14H2,1-4H3,(H3,25,26,27,28).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine has a molecular weight of 460.05 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 137371401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).