5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine

C19H16N4 — CID 44531804

IUPAC5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc3c(ccc4ccccc43)c2)c(N)n1
InChIInChI=1S/C19H16N4/c20-18-15(11-22-19(21)23-18)10-12-5-8-17-14(9-12)7-6-13-3-1-2-4-16(13)17/h1-9,11H,10H2,(H4,20,21,22,23)
InChIKeyLMWAXGHBDKSTMR-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.54
Rot. Bonds2

About 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine

5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 44531804) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID44531804
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc3c(ccc4ccccc43)c2)c(N)n1
InChIInChI=1S/C19H16N4/c20-18-15(11-22-19(21)23-18)10-12-5-8-17-14(9-12)7-6-13-3-1-2-4-16(13)17/h1-9,11H,10H2,(H4,20,21,22,23)
InChIKeyLMWAXGHBDKSTMR-UHFFFAOYSA-N
XLogP3.54
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine (CID 44531804) is 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine is Nc1ncc(Cc2ccc3c(ccc4ccccc43)c2)c(N)n1.
What is the InChIKey of 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is LMWAXGHBDKSTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c20-18-15(11-22-19(21)23-18)10-12-5-8-17-14(9-12)7-6-13-3-1-2-4-16(13)17/h1-9,11H,10H2,(H4,20,21,22,23).
What are the key properties of 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine?
5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 300.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenanthren-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44531804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).