6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione

C21H18ClN5O2 — CID 71480813

IUPAC6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(=O)cc(N/N=C/c2ccnc3ccc(Cl)cc23)n(CC2CC2)c1=O
InChIInChI=1S/C21H18ClN5O2/c1-2-9-26-20(28)11-19(27(21(26)29)13-14-3-4-14)25-24-12-15-7-8-23-18-6-5-16(22)10-17(15)18/h1,5-8,10-12,14,25H,3-4,9,13H2/b24-12+
InChIKeyOETBLFSUZIIDFF-WYMPLXKRSA-N
MW407.86 g/mol
LogP2.70
Rot. Bonds6

About 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione

6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 71480813) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione
PubChem CID71480813
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(=O)cc(N/N=C/c2ccnc3ccc(Cl)cc23)n(CC2CC2)c1=O
InChIInChI=1S/C21H18ClN5O2/c1-2-9-26-20(28)11-19(27(21(26)29)13-14-3-4-14)25-24-12-15-7-8-23-18-6-5-16(22)10-17(15)18/h1,5-8,10-12,14,25H,3-4,9,13H2/b24-12+
InChIKeyOETBLFSUZIIDFF-WYMPLXKRSA-N
XLogP2.70
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.70
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 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione (CID 71480813) is 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(=O)cc(N/N=C/c2ccnc3ccc(Cl)cc23)n(CC2CC2)c1=O.
What is the InChIKey of 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is OETBLFSUZIIDFF-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-2-9-26-20(28)11-19(27(21(26)29)13-14-3-4-14)25-24-12-15-7-8-23-18-6-5-16(22)10-17(15)18/h1,5-8,10-12,14,25H,3-4,9,13H2/b24-12+.
What are the key properties of 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione?
6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 407.86 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(6-chloroquinolin-4-yl)methylidene]hydrazinyl]-1-(cyclopropylmethyl)-3-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 71480813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).