N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C15H21ClN4O — CID 87267189

IUPACN-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESC/C=C/c1cnc(Cl)nc1NCCCNC(=O)C1CCC1
InChIInChI=1S/C15H21ClN4O/c1-2-5-12-10-19-15(16)20-13(12)17-8-4-9-18-14(21)11-6-3-7-11/h2,5,10-11H,3-4,6-9H2,1H3,(H,18,21)(H,17,19,20)/b5-2+
InChIKeyOEWLPEZWNTWEPU-GORDUTHDSA-N
MW308.81 g/mol
LogP2.88
Rot. Bonds7

About N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 87267189) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID87267189
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC NameN-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESC/C=C/c1cnc(Cl)nc1NCCCNC(=O)C1CCC1
InChIInChI=1S/C15H21ClN4O/c1-2-5-12-10-19-15(16)20-13(12)17-8-4-9-18-14(21)11-6-3-7-11/h2,5,10-11H,3-4,6-9H2,1H3,(H,18,21)(H,17,19,20)/b5-2+
InChIKeyOEWLPEZWNTWEPU-GORDUTHDSA-N
XLogP2.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 87267189) is N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is C/C=C/c1cnc(Cl)nc1NCCCNC(=O)C1CCC1.
What is the InChIKey of N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is OEWLPEZWNTWEPU-GORDUTHDSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-2-5-12-10-19-15(16)20-13(12)17-8-4-9-18-14(21)11-6-3-7-11/h2,5,10-11H,3-4,6-9H2,1H3,(H,18,21)(H,17,19,20)/b5-2+.
What are the key properties of N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 308.81 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 87267189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).