N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine

C12H21N3 — CID 122096135

IUPACN-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
SMILESC#CC(NC1=NCCCN1C)C(C)(C)C
InChIInChI=1S/C12H21N3/c1-6-10(12(2,3)4)14-11-13-8-7-9-15(11)5/h1,10H,7-9H2,2-5H3,(H,13,14)
InChIKeyKNYMJBSBGRWFCE-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.32
Rot. Bonds1

About N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine

N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine (PubChem CID 122096135) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
PubChem CID122096135
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
SMILESC#CC(NC1=NCCCN1C)C(C)(C)C
InChIInChI=1S/C12H21N3/c1-6-10(12(2,3)4)14-11-13-8-7-9-15(11)5/h1,10H,7-9H2,2-5H3,(H,13,14)
InChIKeyKNYMJBSBGRWFCE-UHFFFAOYSA-N
XLogP1.32
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The IUPAC name of N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine (CID 122096135) is N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine.
What is the SMILES notation for N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The canonical SMILES for N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine is C#CC(NC1=NCCCN1C)C(C)(C)C.
What is the InChIKey of N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The InChIKey is KNYMJBSBGRWFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-6-10(12(2,3)4)14-11-13-8-7-9-15(11)5/h1,10H,7-9H2,2-5H3,(H,13,14).
What are the key properties of N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine has a molecular weight of 207.32 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpent-1-yn-3-yl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine is sourced from PubChem (CID 122096135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).