6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine

C9H14N2 — CID 163745590

IUPAC6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine
SMILESC=C/C=C\C1NC=NCC1C
InChIInChI=1S/C9H14N2/c1-3-4-5-9-8(2)6-10-7-11-9/h3-5,7-9H,1,6H2,2H3,(H,10,11)/b5-4-
InChIKeyLLORQPYHUZZLEG-PLNGDYQASA-N
MW150.22 g/mol
LogP1.36
Rot. Bonds2

About 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine

6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 163745590) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine
PubChem CID163745590
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine
SMILESC=C/C=C\C1NC=NCC1C
InChIInChI=1S/C9H14N2/c1-3-4-5-9-8(2)6-10-7-11-9/h3-5,7-9H,1,6H2,2H3,(H,10,11)/b5-4-
InChIKeyLLORQPYHUZZLEG-PLNGDYQASA-N
XLogP1.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 17911504
2-Methylsulfanyl-1,4,4a,8a-tetrahydroquinazoline
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N,N-dimethyl-3,4,4a,8a-tetrahydroquinazolin-4-amine
CID 53695724
6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 70333893
N-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide
CID 70525400
N-methyl-N'-(2-chloro-o-tolyl)formamidine
CID 70525404
6-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 89093625
6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 89319387
1,4,6,8a-Tetrahydroquinazoline
CID 90688134
4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
CID 91364002
(8aS)-1,4,4a,8a-tetrahydroquinazoline
CID 91496825
1,4,4a,5-Tetrahydroquinazoline
CID 91612703

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine (CID 163745590) is 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine is C=C/C=C\C1NC=NCC1C.
What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is LLORQPYHUZZLEG-PLNGDYQASA-N. The full InChI is InChI=1S/C9H14N2/c1-3-4-5-9-8(2)6-10-7-11-9/h3-5,7-9H,1,6H2,2H3,(H,10,11)/b5-4-.
What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine?
6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 150.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 163745590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).