4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine

C20H26N8 — CID 71681803

IUPAC4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
SMILESCC(C)CNc1cc(NCCNc2cc(-c3ccccc3)nc(N)n2)ncn1
InChIInChI=1S/C20H26N8/c1-14(2)12-24-18-11-17(25-13-26-18)22-8-9-23-19-10-16(27-20(21)28-19)15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H3,21,23,27,28)(H2,22,24,25,26)
InChIKeyVCWPYHKJCCZBJO-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.11
Rot. Bonds9

About 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine

4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 71681803) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID71681803
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
SMILESCC(C)CNc1cc(NCCNc2cc(-c3ccccc3)nc(N)n2)ncn1
InChIInChI=1S/C20H26N8/c1-14(2)12-24-18-11-17(25-13-26-18)22-8-9-23-19-10-16(27-20(21)28-19)15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H3,21,23,27,28)(H2,22,24,25,26)
InChIKeyVCWPYHKJCCZBJO-UHFFFAOYSA-N
XLogP3.11
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine (CID 71681803) is 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine is CC(C)CNc1cc(NCCNc2cc(-c3ccccc3)nc(N)n2)ncn1.
What is the InChIKey of 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is VCWPYHKJCCZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-14(2)12-24-18-11-17(25-13-26-18)22-8-9-23-19-10-16(27-20(21)28-19)15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H3,21,23,27,28)(H2,22,24,25,26).
What are the key properties of 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 378.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 71681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).