4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine

C12H18BrN3 — CID 80667644

IUPAC4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine
SMILESCc1cc(N2CCC(Br)C2)nc(C(C)C)n1
InChIInChI=1S/C12H18BrN3/c1-8(2)12-14-9(3)6-11(15-12)16-5-4-10(13)7-16/h6,8,10H,4-5,7H2,1-3H3
InChIKeyMZOOACNPTYGIRK-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.88
Rot. Bonds2

About 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine

4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine (PubChem CID 80667644) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine
PubChem CID80667644
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine
SMILESCc1cc(N2CCC(Br)C2)nc(C(C)C)n1
InChIInChI=1S/C12H18BrN3/c1-8(2)12-14-9(3)6-11(15-12)16-5-4-10(13)7-16/h6,8,10H,4-5,7H2,1-3H3
InChIKeyMZOOACNPTYGIRK-UHFFFAOYSA-N
XLogP2.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 63390191
methyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 112731117
2,6-dimethyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)morpholine
CID 4317583
2-methyl-N-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 133354611
4-methyl-2-propan-2-yl-6-(4-pyrrolidin-2-ylpiperidin-1-yl)pyrimidine
CID 63257362
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)morpholine-2-carbothioamide
CID 79681577
4-[[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methyl]morpholine
CID 133322391
ethyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 60651536
3-[methyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
CID 133315366
4-methyl-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-ol
CID 80702341
1-[2-[1-(4-hydroxy-3-methylpiperidin-1-yl)ethyl]-6-methylpyrimidin-4-yl]-3-methylpiperidin-4-ol
CID 136533447
cis-(1R,2S)-N,2-dimethyl-N-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]cyclopropane-1-carboxamide
CID 95318242

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine (CID 80667644) is 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine is Cc1cc(N2CCC(Br)C2)nc(C(C)C)n1.
What is the InChIKey of 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine?
The InChIKey is MZOOACNPTYGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-8(2)12-14-9(3)6-11(15-12)16-5-4-10(13)7-16/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine?
4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine has a molecular weight of 284.20 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 80667644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).