N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine

C16H22ClN3S — CID 107398260

IUPACN-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine
SMILESCCN(Cc1nc(Cl)c2c(C)c(C)sc2n1)CC1CCC1
InChIInChI=1S/C16H22ClN3S/c1-4-20(8-12-6-5-7-12)9-13-18-15(17)14-10(2)11(3)21-16(14)19-13/h12H,4-9H2,1-3H3
InChIKeyOCVMYTDOCGMRMP-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.58
Rot. Bonds5

About N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine

N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine (PubChem CID 107398260) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine
PubChem CID107398260
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine
SMILESCCN(Cc1nc(Cl)c2c(C)c(C)sc2n1)CC1CCC1
InChIInChI=1S/C16H22ClN3S/c1-4-20(8-12-6-5-7-12)9-13-18-15(17)14-10(2)11(3)21-16(14)19-13/h12H,4-9H2,1-3H3
InChIKeyOCVMYTDOCGMRMP-UHFFFAOYSA-N
XLogP4.58
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine?
The IUPAC name of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine (CID 107398260) is N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine.
What is the SMILES notation for N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine?
The canonical SMILES for N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine is CCN(Cc1nc(Cl)c2c(C)c(C)sc2n1)CC1CCC1.
What is the InChIKey of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine?
The InChIKey is OCVMYTDOCGMRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-4-20(8-12-6-5-7-12)9-13-18-15(17)14-10(2)11(3)21-16(14)19-13/h12H,4-9H2,1-3H3.
What are the key properties of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine?
N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine has a molecular weight of 323.89 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine is sourced from PubChem (CID 107398260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).