N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine

C18H17N3O — CID 24804043

IUPACN-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine
SMILESc1ccc(OCc2ccc(CNc3ncccn3)cc2)cc1
InChIInChI=1S/C18H17N3O/c1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18/h1-12H,13-14H2,(H,19,20,21)
InChIKeyYWQXTQNFFHSMQU-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.67
Rot. Bonds6

About N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine

N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 24804043) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID24804043
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC NameN-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine
SMILESc1ccc(OCc2ccc(CNc3ncccn3)cc2)cc1
InChIInChI=1S/C18H17N3O/c1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18/h1-12H,13-14H2,(H,19,20,21)
InChIKeyYWQXTQNFFHSMQU-UHFFFAOYSA-N
XLogP3.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine (CID 24804043) is N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine is c1ccc(OCc2ccc(CNc3ncccn3)cc2)cc1.
What is the InChIKey of N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is YWQXTQNFFHSMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18/h1-12H,13-14H2,(H,19,20,21).
What are the key properties of N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 291.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(phenoxymethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 24804043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).