1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine

C13H18N4S — CID 116974573

IUPAC1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine
SMILESCc1ccsc1-c1cnc(NCCC(C)N)nc1
InChIInChI=1S/C13H18N4S/c1-9-4-6-18-12(9)11-7-16-13(17-8-11)15-5-3-10(2)14/h4,6-8,10H,3,5,14H2,1-2H3,(H,15,16,17)
InChIKeyFXDOICWOZRNESM-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.66
Rot. Bonds5

About 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine

1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine (PubChem CID 116974573) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine
PubChem CID116974573
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine
SMILESCc1ccsc1-c1cnc(NCCC(C)N)nc1
InChIInChI=1S/C13H18N4S/c1-9-4-6-18-12(9)11-7-16-13(17-8-11)15-5-3-10(2)14/h4,6-8,10H,3,5,14H2,1-2H3,(H,15,16,17)
InChIKeyFXDOICWOZRNESM-UHFFFAOYSA-N
XLogP2.66
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethanol
CID 116975040
1-N-methyl-1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]propane-1,2-diamine
CID 116977377
2-methyl-2-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]propane-1,2-diamine
CID 116974370
1-N-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974564
1-N-(5-ethylpyrimidin-2-yl)butane-1,3-diamine
CID 116974540
1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974554
N'-methyl-N'-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116977309
1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine
CID 116970824
N-[2-[5-(3-methylthiophen-2-yl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 63990888
N'-[5-(2-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224164
5-iodo-N-(3-methylbutyl)pyrimidin-2-amine
CID 115620521
5-fluoro-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 115750019

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine?
The IUPAC name of 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine (CID 116974573) is 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine?
The canonical SMILES for 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine is Cc1ccsc1-c1cnc(NCCC(C)N)nc1.
What is the InChIKey of 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine?
The InChIKey is FXDOICWOZRNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-4-6-18-12(9)11-7-16-13(17-8-11)15-5-3-10(2)14/h4,6-8,10H,3,5,14H2,1-2H3,(H,15,16,17).
What are the key properties of 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine?
1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine has a molecular weight of 262.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine is sourced from PubChem (CID 116974573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).