4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide

C20H22ClN9 — CID 67455584

IUPAC4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C20H22ClN9/c21-13-4-5-16-15(11-13)17(27-20(26-16)28-18(22)23)12-2-1-3-14(10-12)29-6-8-30(9-7-29)19(24)25/h1-5,10-11H,6-9H2,(H3,24,25)(H4,22,23,26,27,28)
InChIKeyQPZNWMHAVIQCQS-UHFFFAOYSA-N
MW423.91 g/mol
LogP1.87
Rot. Bonds3

About 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide

4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide (PubChem CID 67455584) has the molecular formula C20H22ClN9 and a molecular weight of 423.91 g/mol. Its IUPAC name is 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
PubChem CID67455584
Molecular FormulaC20H22ClN9
Molecular Weight423.91 g/mol
Exact Mass423.17
IUPAC Name4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C20H22ClN9/c21-13-4-5-16-15(11-13)17(27-20(26-16)28-18(22)23)12-2-1-3-14(10-12)29-6-8-30(9-7-29)19(24)25/h1-5,10-11H,6-9H2,(H3,24,25)(H4,22,23,26,27,28)
InChIKeyQPZNWMHAVIQCQS-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-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide (CID 67455584) is 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.
What is the InChIKey of 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
The InChIKey is QPZNWMHAVIQCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN9/c21-13-4-5-16-15(11-13)17(27-20(26-16)28-18(22)23)12-2-1-3-14(10-12)29-6-8-30(9-7-29)19(24)25/h1-5,10-11H,6-9H2,(H3,24,25)(H4,22,23,26,27,28).
What are the key properties of 4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide?
4-[3-[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-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 67455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).