4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine

C14H13BrN4 — CID 87565128

IUPAC4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine
SMILESC#CCNc1nc(CN)cc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H13BrN4/c1-2-7-17-14-18-12(9-16)8-13(19-14)10-3-5-11(15)6-4-10/h1,3-6,8H,7,9,16H2,(H,17,18,19)
InChIKeySTZXXAYUNANWOE-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.41
Rot. Bonds4

About 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine

4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine (PubChem CID 87565128) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine
PubChem CID87565128
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine
SMILESC#CCNc1nc(CN)cc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H13BrN4/c1-2-7-17-14-18-12(9-16)8-13(19-14)10-3-5-11(15)6-4-10/h1,3-6,8H,7,9,16H2,(H,17,18,19)
InChIKeySTZXXAYUNANWOE-UHFFFAOYSA-N
XLogP2.41
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine?
The IUPAC name of 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine (CID 87565128) is 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine.
What is the SMILES notation for 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine?
The canonical SMILES for 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine is C#CCNc1nc(CN)cc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine?
The InChIKey is STZXXAYUNANWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-2-7-17-14-18-12(9-16)8-13(19-14)10-3-5-11(15)6-4-10/h1,3-6,8H,7,9,16H2,(H,17,18,19).
What are the key properties of 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine?
4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine has a molecular weight of 317.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-(4-bromophenyl)-N-prop-2-ynylpyrimidin-2-amine is sourced from PubChem (CID 87565128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).