N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide

C12H13BrN4OS — CID 47054817

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESO=C(CCNc1ncccn1)NCc1ccc(Br)s1
InChIInChI=1S/C12H13BrN4OS/c13-10-3-2-9(19-10)8-17-11(18)4-7-16-12-14-5-1-6-15-12/h1-3,5-6H,4,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyJULYCTHJJHHHKY-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.42
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide

N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide (PubChem CID 47054817) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide
PubChem CID47054817
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESO=C(CCNc1ncccn1)NCc1ccc(Br)s1
InChIInChI=1S/C12H13BrN4OS/c13-10-3-2-9(19-10)8-17-11(18)4-7-16-12-14-5-1-6-15-12/h1-3,5-6H,4,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyJULYCTHJJHHHKY-UHFFFAOYSA-N
XLogP2.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide (CID 47054817) is N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide is O=C(CCNc1ncccn1)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide?
The InChIKey is JULYCTHJJHHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c13-10-3-2-9(19-10)8-17-11(18)4-7-16-12-14-5-1-6-15-12/h1-3,5-6H,4,7-8H2,(H,17,18)(H,14,15,16).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide?
N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide has a molecular weight of 341.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrimidin-2-ylamino)propanamide is sourced from PubChem (CID 47054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).