1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one

C13H16ClN5O — CID 170746909

IUPAC1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1c(N)ncnc1Cl)C1CCN(C(=O)C=C)CC1
InChIInChI=1S/C13H16ClN5O/c1-2-9(20)19-5-3-8(4-6-19)11(15)10-12(14)17-7-18-13(10)16/h2,7-8,15H,1,3-6H2,(H2,16,17,18)/b15-11+
InChIKeyIZRWLLSFEIIBCF-RVDMUPIBSA-N
MW293.76 g/mol
LogP1.50
Rot. Bonds3

About 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one

1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746909) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID170746909
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1c(N)ncnc1Cl)C1CCN(C(=O)C=C)CC1
InChIInChI=1S/C13H16ClN5O/c1-2-9(20)19-5-3-8(4-6-19)11(15)10-12(14)17-7-18-13(10)16/h2,7-8,15H,1,3-6H2,(H2,16,17,18)/b15-11+
InChIKeyIZRWLLSFEIIBCF-RVDMUPIBSA-N
XLogP1.50
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one (CID 170746909) is 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one is [H]/N=C(/c1c(N)ncnc1Cl)C1CCN(C(=O)C=C)CC1.
What is the InChIKey of 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IZRWLLSFEIIBCF-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-2-9(20)19-5-3-8(4-6-19)11(15)10-12(14)17-7-18-13(10)16/h2,7-8,15H,1,3-6H2,(H2,16,17,18)/b15-11+.
What are the key properties of 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 293.76 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).