1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine

C20H25FN6O — CID 145031058

IUPAC1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine
SMILESCN.Fc1cccnc1.O=Cc1ccn(-c2cnc(NCC3CCC3)nc2)c1
InChIInChI=1S/C14H16N4O.C5H4FN.CH5N/c19-10-12-4-5-18(9-12)13-7-16-14(17-8-13)15-6-11-2-1-3-11;6-5-2-1-3-7-4-5;1-2/h4-5,7-11H,1-3,6H2,(H,15,16,17);1-4H;2H2,1H3
InChIKeyJMPMFZOSWWQVLL-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine

1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine (PubChem CID 145031058) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine
PubChem CID145031058
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine
SMILESCN.Fc1cccnc1.O=Cc1ccn(-c2cnc(NCC3CCC3)nc2)c1
InChIInChI=1S/C14H16N4O.C5H4FN.CH5N/c19-10-12-4-5-18(9-12)13-7-16-14(17-8-13)15-6-11-2-1-3-11;6-5-2-1-3-7-4-5;1-2/h4-5,7-11H,1-3,6H2,(H,15,16,17);1-4H;2H2,1H3
InChIKeyJMPMFZOSWWQVLL-UHFFFAOYSA-N
XLogP3.09
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine?
The IUPAC name of 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine (CID 145031058) is 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine.
What is the SMILES notation for 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine?
The canonical SMILES for 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine is CN.Fc1cccnc1.O=Cc1ccn(-c2cnc(NCC3CCC3)nc2)c1.
What is the InChIKey of 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine?
The InChIKey is JMPMFZOSWWQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O.C5H4FN.CH5N/c19-10-12-4-5-18(9-12)13-7-16-14(17-8-13)15-6-11-2-1-3-11;6-5-2-1-3-7-4-5;1-2/h4-5,7-11H,1-3,6H2,(H,15,16,17);1-4H;2H2,1H3.
What are the key properties of 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine?
1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine has a molecular weight of 384.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylamino)pyrimidin-5-yl]pyrrole-3-carbaldehyde;3-fluoropyridine;methanamine is sourced from PubChem (CID 145031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).