4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine

C12H17BrN4O — CID 165433836

IUPAC4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine
SMILESC=C(Br)CN1CCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C12H17BrN4O/c1-10(13)8-16-3-5-17(6-4-16)11-7-12(18-2)15-9-14-11/h7,9H,1,3-6,8H2,2H3
InChIKeyMDGDNFGALQZNIZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.52
Rot. Bonds4

About 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine

4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine (PubChem CID 165433836) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine
PubChem CID165433836
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine
SMILESC=C(Br)CN1CCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C12H17BrN4O/c1-10(13)8-16-3-5-17(6-4-16)11-7-12(18-2)15-9-14-11/h7,9H,1,3-6,8H2,2H3
InChIKeyMDGDNFGALQZNIZ-UHFFFAOYSA-N
XLogP1.52
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine?
The IUPAC name of 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine (CID 165433836) is 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine?
The canonical SMILES for 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine is C=C(Br)CN1CCN(c2cc(OC)ncn2)CC1.
What is the InChIKey of 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine?
The InChIKey is MDGDNFGALQZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-10(13)8-16-3-5-17(6-4-16)11-7-12(18-2)15-9-14-11/h7,9H,1,3-6,8H2,2H3.
What are the key properties of 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine?
4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine has a molecular weight of 313.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-6-methoxypyrimidine is sourced from PubChem (CID 165433836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).