4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide

C19H24BrN5O2 — CID 86934503

IUPAC4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(N2CCCC2CO)ncn1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN5O2/c20-15-6-4-14(5-7-15)19(27)22-9-2-8-21-17-11-18(24-13-23-17)25-10-1-3-16(25)12-26/h4-7,11,13,16,26H,1-3,8-10,12H2,(H,22,27)(H,21,23,24)
InChIKeyVXFQIVUISKLGBJ-UHFFFAOYSA-N
MW434.34 g/mol
LogP2.43
Rot. Bonds8

About 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide

4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide (PubChem CID 86934503) has the molecular formula C19H24BrN5O2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
PubChem CID86934503
Molecular FormulaC19H24BrN5O2
Molecular Weight434.34 g/mol
Exact Mass433.11
IUPAC Name4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(N2CCCC2CO)ncn1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN5O2/c20-15-6-4-14(5-7-15)19(27)22-9-2-8-21-17-11-18(24-13-23-17)25-10-1-3-16(25)12-26/h4-7,11,13,16,26H,1-3,8-10,12H2,(H,22,27)(H,21,23,24)
InChIKeyVXFQIVUISKLGBJ-UHFFFAOYSA-N
XLogP2.43
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide (CID 86934503) is 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide is O=C(NCCCNc1cc(N2CCCC2CO)ncn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
The InChIKey is VXFQIVUISKLGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2/c20-15-6-4-14(5-7-15)19(27)22-9-2-8-21-17-11-18(24-13-23-17)25-10-1-3-16(25)12-26/h4-7,11,13,16,26H,1-3,8-10,12H2,(H,22,27)(H,21,23,24).
What are the key properties of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide has a molecular weight of 434.34 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide is sourced from PubChem (CID 86934503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).