3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione

C22H20ClN5O2 — CID 71480816

IUPAC3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(=O)cc(N/N=C/c2ccnc3ccc(Cl)cc23)n(CC2CC2)c1=O
InChIInChI=1S/C22H20ClN5O2/c1-2-3-10-27-21(29)12-20(28(22(27)30)14-15-4-5-15)26-25-13-16-8-9-24-19-7-6-17(23)11-18(16)19/h6-9,11-13,15,26H,4-5,10,14H2,1H3/b25-13+
InChIKeyDLYTVZVNKIJJLJ-DHRITJCHSA-N
MW421.89 g/mol
LogP3.09
Rot. Bonds6

About 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione

3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione (PubChem CID 71480816) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione
PubChem CID71480816
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(=O)cc(N/N=C/c2ccnc3ccc(Cl)cc23)n(CC2CC2)c1=O
InChIInChI=1S/C22H20ClN5O2/c1-2-3-10-27-21(29)12-20(28(22(27)30)14-15-4-5-15)26-25-13-16-8-9-24-19-7-6-17(23)11-18(16)19/h6-9,11-13,15,26H,4-5,10,14H2,1H3/b25-13+
InChIKeyDLYTVZVNKIJJLJ-DHRITJCHSA-N
XLogP3.09
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione (CID 71480816) is 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione is CC#CCn1c(=O)cc(N/N=C/c2ccnc3ccc(Cl)cc23)n(CC2CC2)c1=O.
What is the InChIKey of 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione?
The InChIKey is DLYTVZVNKIJJLJ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-2-3-10-27-21(29)12-20(28(22(27)30)14-15-4-5-15)26-25-13-16-8-9-24-19-7-6-17(23)11-18(16)19/h6-9,11-13,15,26H,4-5,10,14H2,1H3/b25-13+.
What are the key properties of 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione?
3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione has a molecular weight of 421.89 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 71480816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).