N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine

C16H22N4O — CID 117212084

IUPACN'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine
SMILESCOc1cccc(-c2ncc(NCCN)c(C(C)C)n2)c1
InChIInChI=1S/C16H22N4O/c1-11(2)15-14(18-8-7-17)10-19-16(20-15)12-5-4-6-13(9-12)21-3/h4-6,9-11,18H,7-8,17H2,1-3H3
InChIKeyBNYAAUNJXYOFJE-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.65
Rot. Bonds6

About N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine

N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine (PubChem CID 117212084) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine
PubChem CID117212084
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine
SMILESCOc1cccc(-c2ncc(NCCN)c(C(C)C)n2)c1
InChIInChI=1S/C16H22N4O/c1-11(2)15-14(18-8-7-17)10-19-16(20-15)12-5-4-6-13(9-12)21-3/h4-6,9-11,18H,7-8,17H2,1-3H3
InChIKeyBNYAAUNJXYOFJE-UHFFFAOYSA-N
XLogP2.65
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(4-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]propane-1,3-diamine
CID 117212185
N'-(2-phenyl-4-propan-2-ylpyrimidin-5-yl)ethane-1,2-diamine
CID 117212070
N'-[4-cyclopropyl-2-(3-methoxyphenyl)pyrimidin-5-yl]ethane-1,2-diamine
CID 117211444
N'-[2-(3-methoxyphenyl)pyrimidin-5-yl]ethane-1,2-diamine
CID 117212327
4-[5-(2-aminoethylamino)-4-propan-2-ylpyrimidin-2-yl]phenol
CID 136934593
N'-[4-(3-methoxyphenyl)-2-propan-2-ylpyrimidin-5-yl]propane-1,3-diamine
CID 117211775
5-N-(2-aminoethyl)-4-(3-methoxyphenyl)pyrimidine-2,5-diamine
CID 117211103
N-ethyl-5-iodo-2-(3-methoxyphenyl)-6-propan-2-ylpyrimidin-4-amine
CID 66298381
1-[2-(3-methoxyphenyl)pyrimidin-5-yl]oxy-N-methylpropan-2-amine
CID 117231190
N'-[2-(3-chlorophenyl)-4-ethylpyrimidin-5-yl]ethane-1,2-diamine
CID 117212076
2-(3-methoxyphenyl)-5-methylpyrimidine
CID 121432653
N'-(2-cyclopropyl-4-propan-2-ylpyrimidin-5-yl)ethane-1,2-diamine
CID 117212057

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine (CID 117212084) is N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine is COc1cccc(-c2ncc(NCCN)c(C(C)C)n2)c1.
What is the InChIKey of N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine?
The InChIKey is BNYAAUNJXYOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)15-14(18-8-7-17)10-19-16(20-15)12-5-4-6-13(9-12)21-3/h4-6,9-11,18H,7-8,17H2,1-3H3.
What are the key properties of N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine?
N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine has a molecular weight of 286.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methoxyphenyl)-4-propan-2-ylpyrimidin-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 117212084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).