[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate

C20H13ClN4O4 — CID 87801243

IUPAC[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate
SMILESNc1ncc(C#Cc2ccc(N(OC(=O)Cl)C(=O)Oc3ccccc3)cc2)cn1
InChIInChI=1S/C20H13ClN4O4/c21-18(26)29-25(20(27)28-17-4-2-1-3-5-17)16-10-8-14(9-11-16)6-7-15-12-23-19(22)24-13-15/h1-5,8-13H,(H2,22,23,24)
InChIKeyGFBGAEPKHBRGGS-UHFFFAOYSA-N
MW408.80 g/mol
LogP3.75
Rot. Bonds2

About [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate

[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate (PubChem CID 87801243) has the molecular formula C20H13ClN4O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate.

Molecular Properties

Compound Name[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate
PubChem CID87801243
Molecular FormulaC20H13ClN4O4
Molecular Weight408.80 g/mol
Exact Mass408.06
IUPAC Name[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate
SMILESNc1ncc(C#Cc2ccc(N(OC(=O)Cl)C(=O)Oc3ccccc3)cc2)cn1
InChIInChI=1S/C20H13ClN4O4/c21-18(26)29-25(20(27)28-17-4-2-1-3-5-17)16-10-8-14(9-11-16)6-7-15-12-23-19(22)24-13-15/h1-5,8-13H,(H2,22,23,24)
InChIKeyGFBGAEPKHBRGGS-UHFFFAOYSA-N
XLogP3.75
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate
CID 91425877
methanamine;phenyl carbonochloridate
CID 91260916
[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid
CID 69159182
iron;phenyl carbonochloridate
CID 159914445
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
phenyl N-(5-cyano-2-pyridinyl)carbamate
CID 57469773
phenyl N-[4-(2-amino-2-oxoethoxy)phenyl]-N-methylcarbamate
CID 75384450
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
phenyl N-ethenyl-N-phenylcarbamate
CID 154121806
4-(2-phenylethynyl)benzoyl chloride
CID 11413793

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate?
The IUPAC name of [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate (CID 87801243) is [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate.
What is the SMILES notation for [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate?
The canonical SMILES for [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate is Nc1ncc(C#Cc2ccc(N(OC(=O)Cl)C(=O)Oc3ccccc3)cc2)cn1.
What is the InChIKey of [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate?
The InChIKey is GFBGAEPKHBRGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O4/c21-18(26)29-25(20(27)28-17-4-2-1-3-5-17)16-10-8-14(9-11-16)6-7-15-12-23-19(22)24-13-15/h1-5,8-13H,(H2,22,23,24).
What are the key properties of [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate?
[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate has a molecular weight of 408.80 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate is sourced from PubChem (CID 87801243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).