4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide

C20H22ClN9 — CID 89051687

IUPAC4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C20H22ClN9/c21-13-3-6-16-15(11-13)17(27-20(26-16)28-18(22)23)12-1-4-14(5-2-12)29-7-9-30(10-8-29)19(24)25/h1-6,11H,7-10H2,(H3,24,25)(H4,22,23,26,27,28)
InChIKeyGVKPAYAYBDWCFN-UHFFFAOYSA-N
MW423.91 g/mol
LogP1.87
Rot. Bonds3

About 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide

4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide (PubChem CID 89051687) has the molecular formula C20H22ClN9 and a molecular weight of 423.91 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
PubChem CID89051687
Molecular FormulaC20H22ClN9
Molecular Weight423.91 g/mol
Exact Mass423.17
IUPAC Name4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C20H22ClN9/c21-13-3-6-16-15(11-13)17(27-20(26-16)28-18(22)23)12-1-4-14(5-2-12)29-7-9-30(10-8-29)19(24)25/h1-6,11H,7-10H2,(H3,24,25)(H4,22,23,26,27,28)
InChIKeyGVKPAYAYBDWCFN-UHFFFAOYSA-N
XLogP1.87
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide (CID 89051687) is 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1.
What is the InChIKey of 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
The InChIKey is GVKPAYAYBDWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN9/c21-13-3-6-16-15(11-13)17(27-20(26-16)28-18(22)23)12-1-4-14(5-2-12)29-7-9-30(10-8-29)19(24)25/h1-6,11H,7-10H2,(H3,24,25)(H4,22,23,26,27,28).
What are the key properties of 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide has a molecular weight of 423.91 g/mol, XLogP of 1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 89051687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).