bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate

C20H30Cl2N10O3 — CID 71359979

IUPACbis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate
SMILESNC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1.NC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1.O
InChIInChI=1S/2C10H14ClN5O.H2O/c2*11-7-5-8(15-10(13)14-7)16-3-1-6(2-4-16)9(12)17;/h2*5-6H,1-4H2,(H2,12,17)(H2,13,14,15);1H2
InChIKeyHKLVTLIJUWCLOT-UHFFFAOYSA-N
MW529.43 g/mol
LogP0.00
Rot. Bonds4

About bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate

bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate (PubChem CID 71359979) has the molecular formula C20H30Cl2N10O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate.

Molecular Properties

Compound Namebis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate
PubChem CID71359979
Molecular FormulaC20H30Cl2N10O3
Molecular Weight529.43 g/mol
Exact Mass528.19
IUPAC Namebis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate
SMILESNC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1.NC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1.O
InChIInChI=1S/2C10H14ClN5O.H2O/c2*11-7-5-8(15-10(13)14-7)16-3-1-6(2-4-16)9(12)17;/h2*5-6H,1-4H2,(H2,12,17)(H2,13,14,15);1H2
InChIKeyHKLVTLIJUWCLOT-UHFFFAOYSA-N
XLogP0.00
TPSA227.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate?
The IUPAC name of bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate (CID 71359979) is bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate.
What is the SMILES notation for bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate?
The canonical SMILES for bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate is NC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1.NC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1.O.
What is the InChIKey of bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate?
The InChIKey is HKLVTLIJUWCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14ClN5O.H2O/c2*11-7-5-8(15-10(13)14-7)16-3-1-6(2-4-16)9(12)17;/h2*5-6H,1-4H2,(H2,12,17)(H2,13,14,15);1H2.
What are the key properties of bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate?
bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate has a molecular weight of 529.43 g/mol, XLogP of 0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxamide);hydrate is sourced from PubChem (CID 71359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).