4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine

C12H13N3 — CID 142190083

IUPAC4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
SMILESCC1C=CC=C(c2ccnc(N)n2)C=C1
InChIInChI=1S/C12H13N3/c1-9-3-2-4-10(6-5-9)11-7-8-14-12(13)15-11/h2-9H,1H3,(H2,13,14,15)
InChIKeyFPBBTIWYJKCVCN-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.20
Rot. Bonds1

About 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine

4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine (PubChem CID 142190083) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
PubChem CID142190083
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
SMILESCC1C=CC=C(c2ccnc(N)n2)C=C1
InChIInChI=1S/C12H13N3/c1-9-3-2-4-10(6-5-9)11-7-8-14-12(13)15-11/h2-9H,1H3,(H2,13,14,15)
InChIKeyFPBBTIWYJKCVCN-UHFFFAOYSA-N
XLogP2.20
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine (CID 142190083) is 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine is CC1C=CC=C(c2ccnc(N)n2)C=C1.
What is the InChIKey of 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
The InChIKey is FPBBTIWYJKCVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-9-3-2-4-10(6-5-9)11-7-8-14-12(13)15-11/h2-9H,1H3,(H2,13,14,15).
What are the key properties of 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine has a molecular weight of 199.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 142190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).