N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide

C18H25ClN5O6P — CID 57296517

IUPACN-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide
SMILESCCOP(=O)(CCCCOC1(c2nc(NC=O)nc(Cl)c2NC=O)C=CC=N1)OCC
InChIInChI=1S/C18H25ClN5O6P/c1-3-29-31(27,30-4-2)11-6-5-10-28-18(8-7-9-22-18)15-14(20-12-25)16(19)24-17(23-15)21-13-26/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,23,24,26)
InChIKeyNCLJSPHIRXFNOO-UHFFFAOYSA-N
MW473.85 g/mol
LogP3.12
Rot. Bonds15

About N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide

N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide (PubChem CID 57296517) has the molecular formula C18H25ClN5O6P and a molecular weight of 473.85 g/mol. Its IUPAC name is N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide
PubChem CID57296517
Molecular FormulaC18H25ClN5O6P
Molecular Weight473.85 g/mol
Exact Mass473.12
IUPAC NameN-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide
SMILESCCOP(=O)(CCCCOC1(c2nc(NC=O)nc(Cl)c2NC=O)C=CC=N1)OCC
InChIInChI=1S/C18H25ClN5O6P/c1-3-29-31(27,30-4-2)11-6-5-10-28-18(8-7-9-22-18)15-14(20-12-25)16(19)24-17(23-15)21-13-26/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,23,24,26)
InChIKeyNCLJSPHIRXFNOO-UHFFFAOYSA-N
XLogP3.12
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.85
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide?
The IUPAC name of N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide (CID 57296517) is N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide.
What is the SMILES notation for N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide?
The canonical SMILES for N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide is CCOP(=O)(CCCCOC1(c2nc(NC=O)nc(Cl)c2NC=O)C=CC=N1)OCC.
What is the InChIKey of N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide?
The InChIKey is NCLJSPHIRXFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN5O6P/c1-3-29-31(27,30-4-2)11-6-5-10-28-18(8-7-9-22-18)15-14(20-12-25)16(19)24-17(23-15)21-13-26/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,23,24,26).
What are the key properties of N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide?
N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide has a molecular weight of 473.85 g/mol, XLogP of 3.12, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-[2-(4-diethoxyphosphorylbutoxy)pyrrol-2-yl]-2-formamidopyrimidin-5-yl]formamide is sourced from PubChem (CID 57296517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).