N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine

C12H22N4 — CID 63986053

IUPACN-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine
SMILESCCC(CC)N(C)C(CN)c1ccncn1
InChIInChI=1S/C12H22N4/c1-4-10(5-2)16(3)12(8-13)11-6-7-14-9-15-11/h6-7,9-10,12H,4-5,8,13H2,1-3H3
InChIKeyOBAIFOCYLFGERB-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.60
Rot. Bonds6

About N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine

N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine (PubChem CID 63986053) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine
PubChem CID63986053
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine
SMILESCCC(CC)N(C)C(CN)c1ccncn1
InChIInChI=1S/C12H22N4/c1-4-10(5-2)16(3)12(8-13)11-6-7-14-9-15-11/h6-7,9-10,12H,4-5,8,13H2,1-3H3
InChIKeyOBAIFOCYLFGERB-UHFFFAOYSA-N
XLogP1.60
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine?
The IUPAC name of N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine (CID 63986053) is N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine?
The canonical SMILES for N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine is CCC(CC)N(C)C(CN)c1ccncn1.
What is the InChIKey of N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine?
The InChIKey is OBAIFOCYLFGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-10(5-2)16(3)12(8-13)11-6-7-14-9-15-11/h6-7,9-10,12H,4-5,8,13H2,1-3H3.
What are the key properties of N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine?
N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine has a molecular weight of 222.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pentan-3-yl-1-pyrimidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 63986053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).