N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine

C11H12IN3S — CID 104840172

IUPACN-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine
SMILESCCc1ccc(CNc2ncc(I)cn2)s1
InChIInChI=1S/C11H12IN3S/c1-2-9-3-4-10(16-9)7-15-11-13-5-8(12)6-14-11/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyBXKRYBYXYPVDSQ-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.32
Rot. Bonds4

About N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine

N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine (PubChem CID 104840172) has the molecular formula C11H12IN3S and a molecular weight of 345.21 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine
PubChem CID104840172
Molecular FormulaC11H12IN3S
Molecular Weight345.21 g/mol
Exact Mass344.98
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine
SMILESCCc1ccc(CNc2ncc(I)cn2)s1
InChIInChI=1S/C11H12IN3S/c1-2-9-3-4-10(16-9)7-15-11-13-5-8(12)6-14-11/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyBXKRYBYXYPVDSQ-UHFFFAOYSA-N
XLogP3.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 113434398
2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 106015477
N-[(5-ethylthiophen-2-yl)methyl]-6-fluoropyridin-3-amine
CID 103934195
N-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazol-5-amine
CID 131141119
N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline
CID 63440748
5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 63208187
N-[(5-ethylthiophen-2-yl)methyl]pyridin-4-amine
CID 103095282
2,5-diethylthiophene
CID 521294
4-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 114137291
N-[(5-ethylthiophen-2-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 55062602
N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 115281522
5-iodo-N-(thiadiazol-5-ylmethyl)pyrimidin-2-amine
CID 130826185

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine (CID 104840172) is N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine is CCc1ccc(CNc2ncc(I)cn2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine?
The InChIKey is BXKRYBYXYPVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3S/c1-2-9-3-4-10(16-9)7-15-11-13-5-8(12)6-14-11/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine?
N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine has a molecular weight of 345.21 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine is sourced from PubChem (CID 104840172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).