N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine

C21H18N4OS — CID 46953076

IUPACN-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine
SMILESCOc1cccc(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)c1
InChIInChI=1S/C21H18N4OS/c1-26-17-5-2-4-15(12-17)13-23-21-24-14-18(16-7-9-22-10-8-16)20(25-21)19-6-3-11-27-19/h2-12,14H,13H2,1H3,(H,23,24,25)
InChIKeyQRTOUQANKYCUDO-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.89
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine

N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine (PubChem CID 46953076) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine
PubChem CID46953076
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine
SMILESCOc1cccc(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)c1
InChIInChI=1S/C21H18N4OS/c1-26-17-5-2-4-15(12-17)13-23-21-24-14-18(16-7-9-22-10-8-16)20(25-21)19-6-3-11-27-19/h2-12,14H,13H2,1H3,(H,23,24,25)
InChIKeyQRTOUQANKYCUDO-UHFFFAOYSA-N
XLogP4.89
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine (CID 46953076) is N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine is COc1cccc(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine?
The InChIKey is QRTOUQANKYCUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-26-17-5-2-4-15(12-17)13-23-21-24-14-18(16-7-9-22-10-8-16)20(25-21)19-6-3-11-27-19/h2-12,14H,13H2,1H3,(H,23,24,25).
What are the key properties of N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine?
N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine has a molecular weight of 374.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine is sourced from PubChem (CID 46953076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).