2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile

C10H8BrN5S — CID 115264778

IUPAC2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Nc2ccc(Br)s2)ncn1
InChIInChI=1S/C10H8BrN5S/c11-7-1-2-10(17-7)16-9-5-8(13-4-3-12)14-6-15-9/h1-2,5-6H,4H2,(H2,13,14,15,16)
InChIKeyAQHMRAIOIOLERF-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.98
Rot. Bonds4

About 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile

2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264778) has the molecular formula C10H8BrN5S and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264778
Molecular FormulaC10H8BrN5S
Molecular Weight310.18 g/mol
Exact Mass308.97
IUPAC Name2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Nc2ccc(Br)s2)ncn1
InChIInChI=1S/C10H8BrN5S/c11-7-1-2-10(17-7)16-9-5-8(13-4-3-12)14-6-15-9/h1-2,5-6H,4H2,(H2,13,14,15,16)
InChIKeyAQHMRAIOIOLERF-UHFFFAOYSA-N
XLogP2.98
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one
CID 115265023
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
2-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264796
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264794
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264789
5-bromo-N-(5-bromothiophen-2-yl)pyridin-2-amine
CID 115146458
2-[(6-butan-2-ylpyrimidin-4-yl)amino]acetonitrile
CID 126848650
2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266792
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
2-[[6-(2-cyclohexylethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264917

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile (CID 115264778) is 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile is N#CCNc1cc(Nc2ccc(Br)s2)ncn1.
What is the InChIKey of 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is AQHMRAIOIOLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5S/c11-7-1-2-10(17-7)16-9-5-8(13-4-3-12)14-6-15-9/h1-2,5-6H,4H2,(H2,13,14,15,16).
What are the key properties of 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 310.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).